Structure info | |
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Layer group | p1 |
Layer group number | 1 |
Structure origin | Lyngby22_CDVAE |
Stability | |
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Energy above convex hull [eV/atom] | 0.098 |
Heat of formation [eV/atom] | -0.916 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
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2D Bravais type | Oblique (mp) |
Layer group number | 1 |
Layer group | p1 |
Space group number (bulk in AA-stacking) | 1 |
Space group (bulk in AA-stacking) | P1 |
Point group | 1 |
Inversion symmetry | No |
Structure data | |
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Formula | BrIPtZrS2 |
Stoichiometry | ABCDE2 |
Number of atoms | 6 |
Unit cell area [Å2] | 16.391 |
Thickness [Å] | 6.826 |
BrIPtZrS2 (1BrIPtZrS2-1) | |
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Heat of formation [eV/atom] | -0.92 |
Energy above convex hull [eV/atom] | 0.10 |
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 |
BrIPtZrS2, (1BrIPtZrS2-1) | -0.92 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 |
PtZrI2S2 (1PtZrI2S2-1) | -0.71 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 |
PtS2 (1PtS2-1) | -0.39 eV/atom |
I2Zr2 (2IZr-2) | -0.39 eV/atom |
Pt2S4 (2PtS2-1) | -0.34 eV/atom |
Br2Zr2 (2BrZr-4) | -0.34 eV/atom |
Br2Pt2S2 (2BrPtS-1) | -0.33 eV/atom |
Br2I2Pt4S4 (2BrIPt2S2-1) | -0.28 eV/atom |
Pt4Br8 (4PtBr2-1) | -0.27 eV/atom |
Pt2Br4 (2PtBr2-1) | -0.25 eV/atom |
Br2Pt2 (2BrPt-1) | -0.23 eV/atom |
Pt2Br6 (2PtBr3-1) | -0.22 eV/atom |
I2Pt2S2 (2IPtS-1) | -0.21 eV/atom |
BrIPt (1BrIPt-1t) | -0.17 eV/atom |
Pt4I8 (4PtI2-1) | -0.17 eV/atom |
Pt2S2 (2PtS-1) | -0.15 eV/atom |
Pt2S2 (2PtS-2) | -0.13 eV/atom |
Pt2I4 (2PtI2-1) | -0.13 eV/atom |
I2Pt2 (2IPt-1) | -0.10 eV/atom |
I2Zr2 (2IZr-3) | -0.09 eV/atom |
Pt2I6 (2PtI3-1) | -0.09 eV/atom |
Pt2S2 (2PtS-3) | -0.07 eV/atom |
Pt2S8 (2PtS4-1) | -0.05 eV/atom |
Pt2S8 (2PtS4-2) | -0.02 eV/atom |
PtBr2 (1PtBr2-1) | 0.02 eV/atom |
Pt2S2 (2PtS-4) | 0.03 eV/atom |
Pt2S2 (2PtS-5) | 0.03 eV/atom |
Pt2Br6 (2PtBr3-2) | 0.06 eV/atom |
Pt2S2 (2PtS-6) | 0.08 eV/atom |
PtI2 (1PtI2-1) | 0.10 eV/atom |
Pt2I6 (2PtI3-2) | 0.14 eV/atom |
PtBr2 (1PtBr2-2) | 0.14 eV/atom |
I2Pt2 (2IPt-2) | 0.15 eV/atom |
PtI2 (1PtI2-2) | 0.15 eV/atom |
PtS2 (1PtS2-2) | 0.20 eV/atom |
PtS2 (1PtS2-3) | 0.20 eV/atom |
Br2Pt2 (2BrPt-2) | 0.28 eV/atom |
PtBr2 (1PtBr2-3) | 0.31 eV/atom |
I2Pt2 (2IPt-3) | 0.32 eV/atom |
PtI2 (1PtI2-3) | 0.34 eV/atom |
I2Pt2 (2IPt-4) | 0.36 eV/atom |
Br2Pt2 (2BrPt-3) | 0.39 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 |
Pt2Zr2 | -1.12 eV/atom |
Pt3Zr | -1.05 eV/atom |
Br2Zr2 | -1.02 eV/atom |
I12Zr4 | -0.99 eV/atom |
I16Zr4 | -0.93 eV/atom |
I8Zr4 | -0.91 eV/atom |
Pt6Zr10 | -0.84 eV/atom |
Pt2S2 | -0.46 eV/atom |
PtS2 | -0.38 eV/atom |
Br36Pt12 | -0.26 eV/atom |
I8Pt4 | -0.16 eV/atom |
I12Pt4 | -0.15 eV/atom |
I32Pt8 | -0.13 eV/atom |
Br2I2 | -0.08 eV/atom |
Br4S4 | -0.06 eV/atom |
Br4 | 0.00 eV/atom |
I4 | 0.00 eV/atom |
Pt | 0.00 eV/atom |
S48 | 0.00 eV/atom |
Zr2 | 0.00 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 60.37 | 29.60 | 0.47 |
yy | 29.99 | 93.24 | 15.06 |
xy | 0.29 | 14.39 | 43.01 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 34.58 N/m |
Eigenvalue 1 | 48.82 N/m |
Eigenvalue 2 | 113.22 N/m |
Key values [eV] | |
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Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.095 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 2.00 |
1 | I | -0.07 |
2 | S | -0.81 |
3 | Pt | 0.09 |
4 | S | -0.65 |
5 | Br | -0.56 |
Properties | |
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Interband polarizability (x) [Å] | 17.781 |
Interband polarizability (y) [Å] | 15.650 |
Interband polarizability (z) [Å] | 0.624 |
Plasma frequency (x) [eV Å0.5] | 6.258 |
Plasma frequency (y) [eV Å0.5] | 8.959 |
Miscellaneous details | |
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Unique ID | 1BrIPtZrS2-1 |
Number of atoms | 6 |
Number of species | 5 |
Formula | BrIPtZrS2 |
Reduced formula | BrIPtZrS2 |
Stoichiometry | ABCDE2 |
Unit cell area [Å2] | 16.391 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABCDE2/BrIPtZrS2/BrIPtZrS2-3f4ab9367497 |
Old uid | BrIPtZrS2-73fb4fe13e7e |
Space group (bulk in AA-stacking) | P1 |
Space group number (bulk in AA-stacking) | 1 |
Point group | 1 |
Inversion symmetry | No |
Layer group number | 1 |
Layer group | p1 |
2D Bravais type | Oblique (mp) |
Thickness [Å] | 6.826 |
Structure origin | Lyngby22_CDVAE |
Band gap (PBE) [eV] | 0.000 |
Miscellaneous details | |
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Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 4.508 |
Fermi level wrt. vacuum (PBE) [eV] | -5.095 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Interband polarizability (x) [Å] | 17.781 |
Interband polarizability (y) [Å] | 15.650 |
Interband polarizability (z) [Å] | 0.624 |
Plasma frequency (x) [eV Å0.5] | 6.258 |
Plasma frequency (y) [eV Å0.5] | 8.959 |
Energy [eV] | -30.472 |
Magnetic | No |
Total magnetic moment [μB] | 0.000 |
Spin axis | z |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
Energy above convex hull [eV/atom] | 0.098 |
Heat of formation [eV/atom] | -0.916 |