Structure info | |
---|---|
Layer group | p-6m2 |
Layer group number | 78 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.504 |
Heat of formation [eV/atom] | 0.336 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 78 |
Layer group | p-6m2 |
Space group number (bulk in AA-stacking) | 187 |
Space group (bulk in AA-stacking) | P-6m2 |
Point group | -6m2 |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | PtI2 |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 13.359 |
Thickness [Å] | 3.475 |
PtI2 (1PtI2-3) | |
---|---|
Heat of formation [eV/atom] | 0.34 |
Energy above convex hull [eV/atom] | 0.50 |
Monolayers from C2DB | |
---|---|
Pt4I8 (4PtI2-1) | -0.17 eV/atom |
Pt2I4 (2PtI2-1) | -0.13 eV/atom |
I2Pt2 (2IPt-1) | -0.10 eV/atom |
Pt2I6 (2PtI3-1) | -0.09 eV/atom |
PtI2 (1PtI2-1) | 0.10 eV/atom |
Pt2I6 (2PtI3-2) | 0.14 eV/atom |
I2Pt2 (2IPt-2) | 0.15 eV/atom |
PtI2 (1PtI2-2) | 0.15 eV/atom |
I2Pt2 (2IPt-3) | 0.32 eV/atom |
PtI2, (1PtI2-3) | 0.34 eV/atom |
I2Pt2 (2IPt-4) | 0.36 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -8.10 |
Cij (N/m) | xx | yy | xy |
xx | 49.39 | 13.74 | 0.07 |
yy | 134.98 | -87.44 | 0.20 |
xy | 0.00 | 0.00 | -270.34 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -270.34 N/m |
Eigenvalue 1 | -99.87 N/m |
Eigenvalue 2 | 61.81 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.576 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Pt | -0.02 |
1 | I | 0.01 |
2 | I | 0.01 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 35.404 |
Interband polarizability (y) [Å] | 35.404 |
Interband polarizability (z) [Å] | 0.506 |
Plasma frequency (x) [eV Å0.5] | 4.073 |
Plasma frequency (y) [eV Å0.5] | 4.073 |
Miscellaneous details | |
---|---|
Unique ID | 1PtI2-3 |
Number of atoms | 3 |
Number of species | 2 |
Formula | PtI2 |
Reduced formula | PtI2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 13.359 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtI2/PtI2-cfaee5c0acec |
Old uid | PtI2-cfaee5c0acec |
Space group (bulk in AA-stacking) | P-6m2 |
Space group number (bulk in AA-stacking) | 187 |
Point group | -6m2 |
Inversion symmetry | No |
Layer group number | 78 |
Layer group | p-6m2 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.475 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Miscellaneous details | |
---|---|
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.869 |
Fermi level wrt. vacuum (PBE) [eV] | -4.576 |
minhessianeig | -8.102 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 35.404 |
Interband polarizability (y) [Å] | 35.404 |
Interband polarizability (z) [Å] | 0.506 |
Plasma frequency (x) [eV Å0.5] | 4.073 |
Plasma frequency (y) [eV Å0.5] | 4.073 |
Energy [eV] | -8.303 |
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] | 0.504 |
Heat of formation [eV/atom] | 0.336 |