Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | Lyngby22_LDP |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -0.228 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 1.177 |
Band gap (HSE06) [eV] | 1.663 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 72 |
Layer group | p-3m1 |
Space group number (bulk in AA-stacking) | 164 |
Space group (bulk in AA-stacking) | P-3m1 |
Point group | -3m |
Inversion symmetry | Yes |
Structure data | |
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Formula | Br2Pt2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 12.219 |
Thickness [Å] | 4.335 |
Br2Pt2 (2BrPt-1) | |
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Heat of formation [eV/atom] | -0.23 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
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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 |
PtBr2 (1PtBr2-1) | 0.02 eV/atom |
Pt2Br6 (2PtBr3-2) | 0.06 eV/atom |
PtBr2 (1PtBr2-2) | 0.14 eV/atom |
Br2Pt2 (2BrPt-2) | 0.28 eV/atom |
PtBr2 (1PtBr2-3) | 0.31 eV/atom |
Br2Pt2 (2BrPt-3) | 0.39 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB [eV] | xx | yy | xy |
Γ | 0.95 | 0.98 | -0.00 |
M | -0.80 | -0.59 | -0.21 |
K | -2.33 | -2.28 | -0.01 |
kVBM | 0.95 | 0.98 | -0.00 |
xx | yy | xy | |
Band gap [eV] | -2.32 | -2.14 | -0.43 |
DCB [eV] | xx | yy | xy |
Γ | -1.44 | -1.42 | -0.01 |
M | -1.78 | -2.15 | 0.19 |
K | -4.55 | -4.52 | -0.01 |
kCBM | -1.37 | -1.16 | -0.43 |
Cij (N/m) | xx | yy | xy |
xx | 71.54 | 15.32 | 0.15 |
yy | 15.65 | 72.62 | 0.14 |
xy | -0.00 | 0.00 | 53.43 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 53.43 N/m |
Eigenvalue 1 | 56.59 N/m |
Eigenvalue 2 | 87.57 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 1.177 |
Direct band gap (PBE) | 1.264 |
Valence band maximum wrt. vacuum (PBE) | -5.295 |
Conduction band minimum wrt. vacuum (PBE) | -4.118 |
Property (VBM) | Value |
---|---|
Min eff. mass | 1.06 m0 |
Max eff. mass | 1.06 m0 |
DOS eff. mass | 1.06 m0 |
Crystal coordinates | [-0.000, 0.000] |
Warping parameter | -0.000 |
Barrier height | > 80.3 meV |
Distance to barrier | > 0.0256 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.95 m0 |
Max eff. mass | 1.23 m0 |
DOS eff. mass | 1.08 m0 |
Crystal coordinates | [-0.189, 0.379] |
Warping parameter | 0.001 |
Barrier height | > 62.8 meV |
Distance to barrier | > 0.0256 Å-1 |
ZBrij | ux | uy | uz |
Px | -2.66 | -0.00 | -0.00 |
Py | -0.00 | -2.66 | 0.00 |
Pz | 0.00 | -0.00 | -0.18 |
ZPtij | ux | uy | uz |
Px | 2.66 | -0.00 | 0.00 |
Py | -0.00 | 2.66 | -0.00 |
Pz | -0.00 | -0.00 | 0.18 |
ZBrij | ux | uy | uz |
Px | -2.66 | -0.00 | -0.00 |
Py | -0.00 | -2.66 | 0.00 |
Pz | 0.00 | -0.00 | -0.18 |
ZPtij | ux | uy | uz |
Px | 2.67 | 0.00 | 0.00 |
Py | 0.00 | 2.67 | -0.00 |
Pz | 0.00 | 0.00 | 0.18 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Br | -0.18 |
1 | Br | -0.18 |
2 | Pt | 0.18 |
3 | Pt | 0.18 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 9.237 |
Interband polarizability (y) [Å] | 9.232 |
Interband polarizability (z) [Å] | 0.465 |
Static polarizability [Å] | |
---|---|
Phonons only (x) | 7.52 |
Phonons only (y) | 7.52 |
Phonons only (z) | 0.01 |
Total (phonons + electrons) (x) | 16.76 |
Total (phonons + electrons) (y) | 16.75 |
Total (phonons + electrons) (z) | 0.48 |
Miscellaneous details | |
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Unique ID | 2BrPt-1 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Br2Pt2 |
Reduced formula | BrPt |
Stoichiometry | AB |
Unit cell area [Å2] | 12.219 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/BrPt/Br2Pt2-eb6c4f00a74c |
Old uid | Br2Pt2-046bb8e1f5ad |
Space group (bulk in AA-stacking) | P-3m1 |
Space group number (bulk in AA-stacking) | 164 |
Point group | -3m |
Inversion symmetry | Yes |
Layer group number | 72 |
Layer group | p-3m1 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 4.335 |
Structure origin | Lyngby22_LDP |
Band gap (PBE) [eV] | 1.177 |
Direct band gap (PBE) [eV] | 1.264 |
gap_dir_nosoc | 1.399 |
Vacuum level [eV] | 4.271 |
Fermi level wrt. vacuum (PBE) [eV] | -4.706 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.295 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.118 |
Miscellaneous details | |
---|---|
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.663 |
Direct band gap (HSE06) [eV] | 1.771 |
Fermi level wrt. vacuum (HSE) [eV] | -5.013 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -5.844 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.181 |
Interband polarizability (x) [Å] | 9.237 |
Interband polarizability (y) [Å] | 9.232 |
Interband polarizability (z) [Å] | 0.465 |
Static polarizability (phonons) (x) [Å] | 7.521 |
Static polarizability (phonons + electrons) (x) [Å] | 16.758 |
Static polarizability (phonons) (y) [Å] | 7.523 |
Static polarizability (phonons + electrons) (y) [Å] | 16.755 |
Static polarizability (phonons) (z) [Å] | 0.013 |
Static polarizability (phonons + electrons) (z) [Å] | 0.479 |
Energy [eV] | -16.789 |
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] | 0.000 |
Heat of formation [eV/atom] | -0.228 |