Plotting a voltage curve from a folder of res files¶
This example will create a hull and plot a voltage curve from the computed phases found inside this directory.
[1]:
# temporarily disables numpy deprecation warnings for CI
import warnings
warnings.filterwarnings("ignore")
[2]:
from matador.hull import QueryConvexHull
from matador.scrapers.castep_scrapers import res2dict
%matplotlib inline
[3]:
cursor, failures = res2dict("LiP_structures/*.res")
hull = QueryConvexHull(
cursor=cursor,
species=['Li', 'P'],
voltage=True,
volume=True,
labels=True,
plot_kwargs={"labels": True}
)
Successfully scraped 6 out of 6 files.
6 structures found within 0.0 eV of the hull, including chemical potentials.
───────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────
Source !?! Pressure Cell volume Hull dist. Space group Formula # fu Prov.
(GPa) (ų/fu) (meV/atom)
───────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────
* P-CollCode150873 0.01 21.2 0.0 Cmca P 4 ICSD
* LiP-ColCode23621 -0.02 173.2 0.0 I41/acd LiP₇ 8 ICSD
* LiP-CollCode60774 0.02 198.4 0.0 P212121 Li₃P₇ 4 ICSD
* LiP-CollCode182159 -0.02 31.3 0.0 P21/c LiP 8 ICSD
* LiP-CollCode165990 -0.02 58.4 0.0 P63/mmc Li₃P 4 ICSD
* Li-bcc 0.01 20.3 0.0 Pm-3m Li 16 AIRSS
Constructing electrode system with active ion: Li
# Li into P
# Average voltage: 0.96 V
# Q (mAh/g) Voltage (V)
0.00 1.51548488
123.62 1.51548488
370.87 1.19129313
865.37 0.95356375
2596.10 0.89592562
nan 0.00000000
Volume data:
# Reaction 1
# P
# Q (mAh/g) Volume (A^3) Volume ratio with bulk
0.00 21.24 1.00
123.62 24.75 1.16
370.87 28.34 1.33
865.37 31.29 1.47
2596.10 58.37 2.75
[4]:
cursor, failures = res2dict("ternary_structures/*.res")
hull = QueryConvexHull(
cursor=cursor,
species="KSnP",
voltage=True,
capmap="Pastel2",
hull_cutoff=0.01,
summary=True,
include_elemental_electrodes=True,
volume=True,
plot_kwargs={"labels": True, "colour_points_by": "concentration"}
)
Successfully scraped 87 out of 87 files.
21 structures found within 0.01 eV of the hull, including chemical potentials.
───────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────
Source !?! Pressure Cell volume Hull dist. Space group Formula # fu Prov. Occurrences
(GPa) (ų/fu) (meV/atom)
───────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────────
* K-Na-Collo 0.02 73.3 0.0 Im-3m K 1 SWAPS
KP-GA-0ss21w-10x34 -0.02 144.2 6.2 P1 K₃P 6 GA
* SnK-PbRb-OQMD_25009-CollCode409436 0.00 78.1 0.0 I4_1/acd KSn 16 SWAPS
* PKSn-As4Na8Ti-OQMD_13161-CollC[..] 0.05 441.9 0.0 Fd-3m K₈SnP₄ 2 SWAPS
KSn-fh4saz 0.01 109.1 4.7 Pm KSn₂ 2 AIRSS
* KSn-GA-djgski-1x1 -0.00 508.8 0.0 P-1 K₄Sn₉ 4 GA
KPSn-Na5P3Sn-OQMD_645043-CollC[..] 0.06 278.7 0.9 P2_1/c K₅SnP₃ 4 SWAPS
KP-GA-oeaasw-1x78 -0.01 215.3 1.9 P-1 K₄P₃ 2 GA
* KP-NaP-CollCode56530 -0.00 267.4 0.0 C2/m K₅P₄ 1 SWAPS
* KSn-NaSn-CollCode248167 0.06 744.4 0.0 R-3m K₃Sn₁₇ 2 SWAPS
KSn-NaSn-CollCode28123 0.03 996.8 5.4 Pm-3n K₄Sn₂₃ 2 SWAPS
* KP-GA-scno1g-3x2 0.05 57.4 0.0 P1 KP 8 GA
* KPSn-KSbSn-OQMD_6395-CollCode33933 0.07 90.4 0.0 P6_3mc KSnP 2 SWAPS
* Sn-CollCode40039 0.02 36.4 0.0 Fd-3m Sn 2 ICSD
* KP-GA-0ss21w-17x39 0.01 147.8 0.0 P1 K₂P₃ 4 GA
* PKSn-As2NaSn2-OQMD_14824-CollC[..] 0.04 134.2 0.0 R-3m KSn₂P₂ 1 SWAPS
* KP-Cs3P7-OQMD_57401-CollCode62259 -0.00 294.8 0.0 P4_1 K₃P₇ 4 SWAPS
* P3Sn4-CollCode15014 -0.00 165.1 0.0 R-3m Sn₄P₃ 3 ICSD
* KP-LiP-ColCode23621 0.01 229.8 0.0 I4_1/acd KP₇ 8 SWAPS
* P3Sn-OQMD_3387-CollCode16293 0.06 85.4 0.0 R-3m SnP₃ 2 ICSD
* P-CollCode150873 -0.01 21.2 0.0 Cmce P 4 ICSD
Constructing electrode system with active ion: K
------------------------------
Assessing reaction 1, P:
P ---> 0.143 KP₇ ---> 0.143 K₃P₇ ---> 0.333 K₂P₃ ---> KP ---> 0.25 K₅P₄
------------------------------
Assessing reaction 2, SnP₃:
SnP₃ ---> 0.25 Sn₄P₃ + 0.321 KP₇ ---> 0.25 Sn₄P₃ + 0.321 K₃P₇ ---> 0.429 K₃P₇ + Sn ---> 0.5 KSn₂P₂ + 0.286 K₃P₇ ---> 0.286 K₃P₇ + KSnP ---> KSnP + 0.667 K₂P₃ ---> KSn + K₂P₃ ---> 3.0 KP + KSn ---> 0.75 K₅P₄ + KSn ---> 0.75 K₈SnP₄ + 0.25 KSn
------------------------------
Assessing reaction 3, Sn₄P₃:
Sn₄P₃ ---> 0.429 K₃P₇ + 4.0 Sn ---> 1.5 KSn₂P₂ + Sn ---> 3.0 KSnP + Sn ---> 0.059 K₃Sn₁₇ + 3.0 KSnP ---> 0.111 K₄Sn₉ + 3.0 KSnP ---> 3.0 KSnP + KSn ---> 4.0 KSn + K₂P₃ ---> 3.0 KP + 4.0 KSn ---> 0.75 K₅P₄ + 4.0 KSn ---> 0.75 K₈SnP₄ + 3.25 KSn
------------------------------
Assessing reaction 4, Sn:
Sn ---> 0.059 K₃Sn₁₇ ---> 0.111 K₄Sn₉ ---> KSn
==============================
4 starting point(s) found.
P, SnP₃, Sn₄P₃, Sn
==============================
# K into P
# Average voltage: 0.76 V
# Q (mAh/g) Voltage (V)
0.00 1.84678825
123.62 1.84678825
370.87 1.24812250
576.91 0.65211200
865.37 0.31951625
1081.71 0.25383000
nan 0.00000000
# K into SnP₃
# Average voltage: 0.54 V
# Q (mAh/g) Voltage (V)
0.00 1.56802407
40.71 1.56802407
122.13 1.24812250
162.84 1.11280248
171.89 0.88411300
235.21 0.86120500
295.52 0.65211200
379.96 0.34951250
506.61 0.31951625
601.60 0.25383000
791.58 0.10594250
nan 0.00000000
# K into Sn₄P₃
# Average voltage: 0.52 V
# Q (mAh/g) Voltage (V)
0.00 1.11280248
60.70 1.11280248
70.81 0.88411300
141.63 0.86120500
149.96 0.85902800
162.61 0.60875939
188.84 0.46219000
283.26 0.34951250
330.47 0.31951625
365.87 0.25383000
436.69 0.10594250
nan 0.00000000
# K into Sn
# Average voltage: 0.57 V
# Q (mAh/g) Voltage (V)
0.00 0.85902800
39.85 0.85902800
100.35 0.60875939
225.79 0.46219000
nan 0.00000000
Volume data:
# Reaction 1
# P
# Q (mAh/g) Volume (A^3) Volume ratio with bulk
0.00 21.20 1.00
123.62 32.82 1.55
370.87 42.12 1.99
576.91 49.25 2.32
865.37 57.43 2.71
1081.71 66.86 3.15
Volume data:
# Reaction 2
# SnP3
# Q (mAh/g) Volume (A^3) Volume ratio with bulk
0.00 85.43 1.00
40.71 115.13 1.35
122.13 136.05 1.59
162.84 162.75 1.90
171.89 151.36 1.77
235.21 174.68 2.04
295.52 188.94 2.21
379.96 225.84 2.64
506.61 250.38 2.93
601.60 278.65 3.26
791.58 350.94 4.11
Volume data:
# Reaction 3
# Sn4P3
# Q (mAh/g) Volume (A^3) Volume ratio with bulk
0.00 165.13 1.00
60.70 271.93 1.65
70.81 237.76 1.44
141.63 307.71 1.86
149.96 315.10 1.91
162.61 327.85 1.99
188.84 349.40 2.12
283.26 460.08 2.79
330.47 484.62 2.93
365.87 512.90 3.11
436.69 585.18 3.54
Volume data:
# Reaction 4
# Sn
# Q (mAh/g) Volume (A^3) Volume ratio with bulk
0.00 36.39 1.00
39.85 43.79 1.20
100.35 56.54 1.55
225.79 78.08 2.15
Plotting ternary hull...
Showing plot...
