| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.103 |
| Heat of formation [eV/atom] | -0.310 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.441 |
| Band gap (HSE06) [eV] | 2.297 |
| 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 | Pt2Se4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 33.867 |
| Thickness [Å] | 1.503 |
| Pt2Se4 (2PtSe2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.31 |
| Energy above convex hull [eV/atom] | 0.10 |
| Monolayers from C2DB | |
|---|---|
| PtSe2 (1PtSe2-1) | -0.41 eV/atom |
| Pt2Se4, (2PtSe2-1) | -0.31 eV/atom |
| Pt2Se2 (2PtSe-1) | -0.17 eV/atom |
| Pt2Se6 (2PtSe3-1) | -0.13 eV/atom |
| Pt2Se2 (2PtSe-2) | -0.10 eV/atom |
| PtSe2 (1PtSe2-2) | 0.04 eV/atom |
| Pt2Se2 (2PtSe-3) | 0.07 eV/atom |
| Pt2Se2 (2PtSe-4) | 0.07 eV/atom |
| Pt2Se2 (2PtSe-5) | 0.12 eV/atom |
| PtSe2 (1PtSe2-3) | 0.13 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -0.16 | 0.03 | 0.00 |
| X | -1.47 | -2.00 | -0.00 |
| S | -0.94 | -1.54 | -0.00 |
| Y | -1.50 | -1.33 | -0.00 |
| kVBM | -1.36 | -1.97 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | -1.51 | -2.81 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -2.40 | -3.41 | -0.00 |
| X | -1.22 | -3.76 | 0.00 |
| S | -8.31 | -9.24 | -0.00 |
| Y | -3.91 | -5.56 | -0.00 |
| kCBM | -2.87 | -4.78 | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 47.55 | 3.25 | -0.00 |
| yy | 3.02 | 74.82 | -0.00 |
| xy | 0.00 | 0.00 | 49.89 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 47.20 N/m |
| Eigenvalue 1 | 49.89 N/m |
| Eigenvalue 2 | 75.18 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.441 |
| Direct band gap (PBE) | 1.560 |
| Valence band maximum wrt. vacuum (PBE) | -5.391 |
| Conduction band minimum wrt. vacuum (PBE) | -3.949 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.297 |
| Direct band gap (HSE06) | 2.442 |
| Valence band maximum wrt. vacuum (HSE06) | -6.067 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.770 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.58 m0 |
| Max eff. mass | 1.44 m0 |
| DOS eff. mass | 0.92 m0 |
| Crystal coordinates | [0.413, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 23.0 meV |
| Distance to barrier | > 0.0147 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.43 m0 |
| Max eff. mass | 1.14 m0 |
| DOS eff. mass | 0.70 m0 |
| Crystal coordinates | [-0.000, 0.310] |
| Warping parameter | 0.000 |
| Barrier height | > 26.6 meV |
| Distance to barrier | > 0.0145 Å-1 |
| ZPtij | ux | uy | uz |
| Px | -1.74 | -0.06 | -0.13 |
| Py | 0.26 | -1.58 | -0.11 |
| Pz | 0.14 | 0.03 | -0.13 |
| ZSeij | ux | uy | uz |
| Px | 0.87 | 0.57 | -0.02 |
| Py | 0.65 | 0.79 | 0.06 |
| Pz | -0.01 | -0.01 | 0.07 |
| ZSeij | ux | uy | uz |
| Px | 0.87 | 0.57 | -0.02 |
| Py | 0.65 | 0.79 | 0.06 |
| Pz | -0.01 | -0.01 | 0.07 |
| ZPtij | ux | uy | uz |
| Px | -1.74 | 0.06 | 0.13 |
| Py | -0.26 | -1.58 | -0.11 |
| Pz | -0.14 | 0.03 | -0.13 |
| ZSeij | ux | uy | uz |
| Px | 0.87 | -0.57 | 0.02 |
| Py | -0.65 | 0.79 | 0.06 |
| Pz | 0.01 | -0.01 | 0.07 |
| ZSeij | ux | uy | uz |
| Px | 0.87 | -0.57 | 0.02 |
| Py | -0.65 | 0.79 | 0.06 |
| Pz | 0.01 | -0.01 | 0.07 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | -0.02 |
| 1 | Pt | -0.02 |
| 2 | Se | 0.01 |
| 3 | Se | 0.01 |
| 4 | Se | 0.01 |
| 5 | Se | 0.01 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.945 |
| Interband polarizability (y) [Å] | 4.119 |
| Interband polarizability (z) [Å] | 0.269 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.35 |
| Phonons only (y) | 0.32 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 4.29 |
| Total (phonons + electrons) (y) | 4.43 |
| Total (phonons + electrons) (z) | 0.27 |
| Exciton binding energy (BSE) [eV] | 0.84 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0.3 | 3 |
| Mode 2 | 74.3 | 1 |
| Mode 3 | 99. | 1 |
| Mode 4 | 118.6 | 1 |
| Mode 5 | 127.4 | 1 |
| Mode 6 | 137.1 | 1 |
| Mode 7 | 162.9 | 2 |
| Mode 8 | 213.7 | 1 |
| Mode 9 | 222.2 | 2 |
| Mode 10 | 242.7 | 1 |
| Mode 11 | 245.2 | 2 |
| Mode 12 | 255. | 1 |
| Mode 13 | 263.8 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2PtSe2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Pt2Se4 |
| Reduced formula | PtSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 33.867 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtSe2/Pt2Se4-60c67ebd5bd2 |
| Old uid | Pt2Se4-60c67ebd5bd2 |
| 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] | 1.503 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.441 |
| Direct band gap (PBE) [eV] | 1.560 |
| gap_dir_nosoc | 1.629 |
| Vacuum level [eV] | 2.794 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.670 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.391 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.949 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.297 |
| Direct band gap (HSE06) [eV] | 2.442 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.919 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.067 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.770 |
| E_B | 0.837 |
| Interband polarizability (x) [Å] | 3.945 |
| Interband polarizability (y) [Å] | 4.119 |
| Interband polarizability (z) [Å] | 0.269 |
| Static polarizability (phonons) (x) [Å] | 0.345 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.291 |
| Static polarizability (phonons) (y) [Å] | 0.316 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.435 |
| Static polarizability (phonons) (z) [Å] | 0.004 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.273 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -28.500 |
| 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] | 0.103 |
| Heat of formation [eV/atom] | -0.310 |
