Structure info | |
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Layer group | pmmn |
Layer group number | 46 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.017 |
Heat of formation [eV/atom] | -0.332 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Out-of-plane dipole [e Å/unit cell] | 0.000 |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 46 |
Layer group | pmmn |
Space group number (bulk in AA-stacking) | 59 |
Space group (bulk in AA-stacking) | Pmmn |
Point group | mmm |
Inversion symmetry | Yes |
Structure data | |
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Formula | Pt2Br2S2 |
Stoichiometry | ABC |
Number of atoms | 6 |
Unit cell area [Å2] | 18.596 |
Thickness [Å] | 5.510 |
Br2Pt2S2 (2BrPtS-1) | |
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Heat of formation [eV/atom] | -0.33 |
Energy above convex hull [eV/atom] | 0.02 |
Monolayers from C2DB | |
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PtS2 (1PtS2-1) | -0.39 eV/atom |
Pt2S4 (2PtS2-1) | -0.34 eV/atom |
Pt2Br2S2, (2BrPtS-1) | -0.33 eV/atom |
Pt4Br8 (4PtBr2-1) | -0.27 eV/atom |
Pt2Br4 (2PtBr2-1) | -0.25 eV/atom |
Pt2Br2 (2BrPt-1) | -0.23 eV/atom |
Pt2Br6 (2PtBr3-1) | -0.22 eV/atom |
Pt2S2 (2PtS-1) | -0.15 eV/atom |
Pt2S2 (2PtS-2) | -0.13 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 |
PtBr2 (1PtBr2-2) | 0.14 eV/atom |
PtS2 (1PtS2-2) | 0.20 eV/atom |
PtS2 (1PtS2-3) | 0.20 eV/atom |
Pt2Br2 (2BrPt-2) | 0.28 eV/atom |
PtBr2 (1PtBr2-3) | 0.31 eV/atom |
Pt2Br2 (2BrPt-3) | 0.39 eV/atom |
S2 (2S-1) | 0.45 eV/atom |
S2 (2S-2) | 0.62 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -1.28 |
Cij (N/m) | xx | yy | xy |
xx | 59.26 | 14.37 | 0.00 |
yy | 14.55 | 79.63 | 0.00 |
xy | 0.00 | 0.00 | 25.75 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 25.75 N/m |
Eigenvalue 1 | 51.76 N/m |
Eigenvalue 2 | 87.13 N/m |
Properties [eV] | |
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Band gap | 0.000 |
Direct band gap | 0.000 |
Vacuum level shift | 0.000 |
Fermi level wrt. vacuum | -4.692 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Pt | 0.39 |
1 | Pt | 0.39 |
2 | S | -0.16 |
3 | S | -0.16 |
4 | Br | -0.23 |
5 | Br | -0.23 |
Properties | |
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Interband polarizability (x) [Å] | 4.884 |
Interband polarizability (y) [Å] | 5.567 |
Interband polarizability (z) [Å] | 0.648 |
Plasma frequency (x) [eV Å0.5] | 1.434 |
Plasma frequency (y) [eV Å0.5] | 13.742 |
Miscellaneous details | |
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Unique ID | 2BrPtS-1 |
Number of atoms | 6 |
Number of species | 3 |
Formula | Pt2Br2S2 |
Reduced formula | PtBrS |
Stoichiometry | ABC |
Unit cell area [Å2] | 18.596 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrPtS/Br2Pt2S2-558eb4508dfa |
Old uid | Br2Pt2S2-558eb4508dfa |
Space group (bulk in AA-stacking) | Pmmn |
Space group number (bulk in AA-stacking) | 59 |
Point group | mmm |
Inversion symmetry | Yes |
Layer group number | 46 |
Layer group | pmmn |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 5.510 |
Structure origin | original03-18 |
Band gap [eV] | 0.000 |
Direct band gap [eV] | 0.000 |
Miscellaneous details | |
---|---|
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.599 |
Fermi level wrt. vacuum [eV] | -4.692 |
Vacuum level shift [eV] | 0.000 |
Out-of-plane dipole [e Å/unit cell] | 0.000 |
minhessianeig | -1.276 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 4.884 |
Interband polarizability (y) [Å] | 5.567 |
Interband polarizability (z) [Å] | 0.648 |
Plasma frequency (x) [eV Å0.5] | 1.434 |
Plasma frequency (y) [eV Å0.5] | 13.742 |
Energy [eV] | -26.024 |
Magnetic | No |
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] | 0.017 |
Heat of formation [eV/atom] | -0.332 |