Structure info | |
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Layer group | pm11 |
Layer group number | 11 |
Structure origin | Lyngby22_CDVAE |
Stability | |
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Energy above convex hull [eV/atom] | 0.109 |
Heat of formation [eV/atom] | -1.382 |
Dynamically stable | Unknown |
Basic properties | |
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Symmetries | |
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2D Bravais type | Rectangular (op) |
Layer group number | 11 |
Layer group | pm11 |
Space group number (bulk in AA-stacking) | 6 |
Space group (bulk in AA-stacking) | Pm |
Point group | m |
Inversion symmetry | No |
Structure data | |
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Formula | BrIS2Zr2 |
Stoichiometry | ABC2D2 |
Number of atoms | 6 |
Unit cell area [Å2] | 25.592 |
Thickness [Å] | 3.293 |
BrIS2Zr2 (1BrIS2Zr2-1) | |
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Heat of formation [eV/atom] | -1.38 |
Energy above convex hull [eV/atom] | 0.11 |
Monolayers from C2DB | |
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Br2S2Zr2 (2BrSZr-1) | -1.59 eV/atom |
ZrS2 (1ZrS2-1) | -1.59 eV/atom |
IBr3S4Zr4 (1IBr3S4Zr4-1) | -1.54 eV/atom |
Zr2S4 (2ZrS2-1) | -1.52 eV/atom |
Br4S4Zr4 (4BrSZr-1) | -1.45 eV/atom |
SBr2Zr2 (1SBr2Zr2-1) | -1.42 eV/atom |
Zr2S4 (2ZrS2-2) | -1.40 eV/atom |
Br2Zr2S3 (1Br2Zr2S3-1) | -1.40 eV/atom |
ZrS2 (1ZrS2-2) | -1.40 eV/atom |
I2S2Zr2 (2ISZr-1) | -1.38 eV/atom |
BrIS2Zr2, (1BrIS2Zr2-1) | -1.38 eV/atom |
Zr2Br6 (2ZrBr3-1) | -1.36 eV/atom |
Zr2Br4 (2ZrBr2-1) | -1.34 eV/atom |
ZrBr2 (1ZrBr2-1) | -1.34 eV/atom |
Zr2Br6 (2ZrBr3-2) | -1.33 eV/atom |
ZrS2 (1ZrS2-3) | -1.28 eV/atom |
IZr2S3 (1IZr2S3-1) | -1.27 eV/atom |
Zr2S6 (2ZrS3-1) | -1.25 eV/atom |
I4S4Zr4 (4ISZr-1) | -1.24 eV/atom |
S2Zr3 (1S2Zr3-1) | -1.24 eV/atom |
Zr2Br4S4 (2ZrBr2S2-1) | -1.24 eV/atom |
ZrBr2 (1ZrBr2-2) | -1.23 eV/atom |
S2Zr2 (2SZr-1) | -1.15 eV/atom |
Br2I2Zr2 (2BrIZr-1) | -1.10 eV/atom |
BrIZr (1BrIZr-1) | -1.09 eV/atom |
Br2Zr2 (2BrZr-1) | -1.04 eV/atom |
S2Zr2 (2SZr-2) | -1.03 eV/atom |
Zr2I4S4 (2ZrI2S2-1) | -1.00 eV/atom |
BrIZr (1BrIZr-2) | -0.98 eV/atom |
Br2Zr2 (2BrZr-2) | -0.97 eV/atom |
S2Zr2 (2SZr-3) | -0.96 eV/atom |
SI2Zr2 (1SI2Zr2-1) | -0.94 eV/atom |
S2Zr2 (2SZr-4) | -0.93 eV/atom |
S2Zr2 (2SZr-5) | -0.91 eV/atom |
Zr2I4 (2ZrI2-1) | -0.91 eV/atom |
Zr2I6 (2ZrI3-1) | -0.90 eV/atom |
Br16Zr18 (2Br8Zr9-1) | -0.88 eV/atom |
ZrI2 (1ZrI2-1) | -0.88 eV/atom |
ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
Zr2I6 (2ZrI3-2) | -0.86 eV/atom |
Br12Zr13 (1Br12Zr13-1) | -0.81 eV/atom |
ZrI2 (1ZrI2-2) | -0.77 eV/atom |
Zr2S10 (2ZrS5-1) | -0.70 eV/atom |
Br2Zr2 (2BrZr-3) | -0.58 eV/atom |
I2Zr2 (2IZr-1) | -0.54 eV/atom |
ZrI2 (1ZrI2-3) | -0.42 eV/atom |
I2Zr2 (2IZr-2) | -0.39 eV/atom |
Br2Zr2 (2BrZr-4) | -0.34 eV/atom |
I2Zr2 (2IZr-3) | -0.09 eV/atom |
S2 (2S-1) | 0.45 eV/atom |
S2 (2S-2) | 0.62 eV/atom |
Bulk crystals from OQMD123 | |
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S2Zr | -1.58 eV/atom |
Br6Zr2 | -1.44 eV/atom |
SZr | -1.41 eV/atom |
S6Zr2 | -1.25 eV/atom |
S4Zr6 | -1.22 eV/atom |
Br2Zr2 | -1.02 eV/atom |
I12Zr4 | -0.99 eV/atom |
I16Zr4 | -0.93 eV/atom |
I8Zr4 | -0.91 eV/atom |
Br2I2 | -0.08 eV/atom |
Br4S4 | -0.06 eV/atom |
Br4 | 0.00 eV/atom |
I4 | 0.00 eV/atom |
S48 | 0.00 eV/atom |
Zr2 | 0.00 eV/atom |
Miscellaneous details | |
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Unique ID | 1BrIS2Zr2-1 |
Number of atoms | 6 |
Number of species | 4 |
Formula | BrIS2Zr2 |
Reduced formula | BrIS2Zr2 |
Stoichiometry | ABC2D2 |
Unit cell area [Å2] | 25.592 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABC2D2/BrIS2Zr2/BrIS2Zr2-3a4db5b685e7 |
Old uid | BrIS2Zr2-e2145fd70950 |
Space group (bulk in AA-stacking) | Pm |
Space group number (bulk in AA-stacking) | 6 |
Miscellaneous details | |
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Point group | m |
Inversion symmetry | No |
Layer group number | 11 |
Layer group | pm11 |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 3.293 |
Structure origin | Lyngby22_CDVAE |
Dynamically stable | Unknown |
Energy [eV] | -34.315 |
Energy above convex hull [eV/atom] | 0.109 |
Heat of formation [eV/atom] | -1.382 |