Structure info | |
---|---|
Layer group | p2_1/b11 |
Layer group number | 17 |
Structure origin | Lyngby22_LDP |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -0.269 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 1.302 |
Band gap (HSE06) [eV] | 2.538 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 17 |
Layer group | p2_1/b11 |
Space group number (bulk in AA-stacking) | 14 |
Space group (bulk in AA-stacking) | P2_1/c |
Point group | 2/m |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | Pt4Br8 |
Stoichiometry | AB2 |
Number of atoms | 12 |
Unit cell area [Å2] | 60.628 |
Thickness [Å] | 5.353 |
Pt4Br8 (4PtBr2-1) | |
---|---|
Heat of formation [eV/atom] | -0.27 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
---|---|
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 |
Cij (N/m) | xx | yy | xy |
xx | 18.55 | 2.04 | -0.02 |
yy | 2.12 | 2.71 | -0.00 |
xy | -0.01 | -0.00 | 8.37 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 2.44 N/m |
Eigenvalue 1 | 8.37 N/m |
Eigenvalue 2 | 18.82 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 1.302 |
Direct band gap (PBE) | 1.303 |
Valence band maximum wrt. vacuum (PBE) | -5.737 |
Conduction band minimum wrt. vacuum (PBE) | -4.435 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 2.538 |
Direct band gap (HSE06) | 2.542 |
Valence band maximum wrt. vacuum (HSE06) | -6.748 |
Conduction band minimum wrt. vacuum (HSE06) | -4.210 |
Property (VBM) | Value |
---|---|
Min eff. mass | 1.36 m0 |
Max eff. mass | ∞ |
DOS eff. mass | ∞ |
Crystal coordinates | [0.500, 0.499] |
Warping parameter | -0.052 |
Barrier height | > 2.0 meV |
Distance to barrier | > 0.00932 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 3.23 m0 |
Max eff. mass | 16.27 m0 |
DOS eff. mass | 7.66 m0 |
Crystal coordinates | [0.499, 0.313] |
Warping parameter | 0.005 |
Barrier height | > 0.6 meV |
Distance to barrier | > 0.00932 Å-1 |
ZBrij | ux | uy | uz |
Px | -0.40 | -0.02 | -0.15 |
Py | 0.24 | -0.06 | 0.45 |
Pz | -0.03 | 0.06 | -0.06 |
ZBrij | ux | uy | uz |
Px | -0.40 | 0.02 | -0.15 |
Py | -0.24 | -0.06 | -0.45 |
Pz | -0.03 | -0.06 | -0.06 |
ZBrij | ux | uy | uz |
Px | 0.03 | 0.18 | 0.11 |
Py | 0.65 | -0.36 | -0.18 |
Pz | 0.00 | -0.05 | -0.07 |
ZPtij | ux | uy | uz |
Px | 0.37 | -0.35 | 0.04 |
Py | -0.25 | 0.41 | 1.16 |
Pz | 0.03 | 0.30 | 0.13 |
ZBrij | ux | uy | uz |
Px | 0.03 | 0.18 | 0.11 |
Py | 0.65 | -0.36 | -0.18 |
Pz | 0.00 | -0.05 | -0.07 |
ZPtij | ux | uy | uz |
Px | 0.37 | -0.35 | 0.04 |
Py | -0.25 | 0.41 | 1.16 |
Pz | 0.03 | 0.30 | 0.13 |
ZBrij | ux | uy | uz |
Px | -0.40 | -0.02 | -0.15 |
Py | 0.24 | -0.06 | 0.45 |
Pz | -0.03 | 0.06 | -0.06 |
ZBrij | ux | uy | uz |
Px | 0.03 | -0.18 | 0.11 |
Py | -0.65 | -0.36 | 0.18 |
Pz | 0.00 | 0.05 | -0.07 |
ZPtij | ux | uy | uz |
Px | 0.37 | 0.35 | 0.04 |
Py | 0.25 | 0.41 | -1.16 |
Pz | 0.03 | -0.30 | 0.13 |
ZBrij | ux | uy | uz |
Px | -0.40 | 0.02 | -0.15 |
Py | -0.24 | -0.06 | -0.45 |
Pz | -0.03 | -0.06 | -0.06 |
ZBrij | ux | uy | uz |
Px | 0.03 | -0.18 | 0.11 |
Py | -0.65 | -0.36 | 0.18 |
Pz | 0.00 | 0.05 | -0.07 |
ZPtij | ux | uy | uz |
Px | 0.37 | 0.35 | 0.04 |
Py | 0.25 | 0.41 | -1.16 |
Pz | 0.03 | -0.30 | 0.13 |
Miscellaneous details | |
---|---|
Unique ID | 4PtBr2-1 |
Number of atoms | 12 |
Number of species | 2 |
Formula | Pt4Br8 |
Reduced formula | PtBr2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 60.628 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/PtBr2/Pt4Br8-4ac6d3909f26 |
Old uid | Pt4Br8-92661a6912ae |
Space group (bulk in AA-stacking) | P2_1/c |
Space group number (bulk in AA-stacking) | 14 |
Point group | 2/m |
Inversion symmetry | Yes |
Layer group number | 17 |
Layer group | p2_1/b11 |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 5.353 |
Structure origin | Lyngby22_LDP |
Band gap (PBE) [eV] | 1.302 |
Direct band gap (PBE) [eV] | 1.303 |
Miscellaneous details | |
---|---|
gap_dir_nosoc | 1.542 |
Vacuum level [eV] | 1.336 |
Fermi level wrt. vacuum (PBE) [eV] | -5.086 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.737 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.435 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 2.538 |
Direct band gap (HSE06) [eV] | 2.542 |
Fermi level wrt. vacuum (HSE) [eV] | -5.479 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.748 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.210 |
Energy [eV] | -41.316 |
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] | -0.269 |