Structure info | |
---|---|
Layer group | p-62m |
Layer group number | 79 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.292 |
Heat of formation [eV/atom] | 0.138 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 79 |
Layer group | p-62m |
Space group number (bulk in AA-stacking) | 189 |
Space group (bulk in AA-stacking) | P-62m |
Point group | -6m2 |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | Pt2I6 |
Stoichiometry | AB3 |
Number of atoms | 8 |
Unit cell area [Å2] | 49.393 |
Thickness [Å] | 3.474 |
Pt2I6 (2PtI3-2) | |
---|---|
Heat of formation [eV/atom] | 0.14 |
Energy above convex hull [eV/atom] | 0.29 |
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] | -3.83 |
Cij (N/m) | xx | yy | xy |
xx | -21.87 | 27.48 | -0.91 |
yy | 76.04 | -69.45 | 0.24 |
xy | -0.00 | -0.00 | -136.28 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -136.28 N/m |
Eigenvalue 1 | -97.19 N/m |
Eigenvalue 2 | 5.88 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.083 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Pt | -0.02 |
1 | Pt | -0.02 |
2 | I | 0.01 |
3 | I | 0.01 |
4 | I | 0.01 |
5 | I | 0.01 |
6 | I | 0.01 |
7 | I | 0.01 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 32.968 |
Interband polarizability (y) [Å] | 32.968 |
Interband polarizability (z) [Å] | 0.524 |
Plasma frequency (x) [eV Å0.5] | 4.374 |
Plasma frequency (y) [eV Å0.5] | 4.374 |
Miscellaneous details | |
---|---|
Unique ID | 2PtI3-2 |
Number of atoms | 8 |
Number of species | 2 |
Formula | Pt2I6 |
Reduced formula | PtI3 |
Stoichiometry | AB3 |
Unit cell area [Å2] | 49.393 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/PtI3/Pt2I6-d005721b6e4b |
Old uid | Pt2I6-d005721b6e4b |
Space group (bulk in AA-stacking) | P-62m |
Space group number (bulk in AA-stacking) | 189 |
Point group | -6m2 |
Inversion symmetry | No |
Layer group number | 79 |
Layer group | p-62m |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.474 |
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] | 2.839 |
Fermi level wrt. vacuum (PBE) [eV] | -5.083 |
minhessianeig | -3.829 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 32.968 |
Interband polarizability (y) [Å] | 32.968 |
Interband polarizability (z) [Å] | 0.524 |
Plasma frequency (x) [eV Å0.5] | 4.374 |
Plasma frequency (y) [eV Å0.5] | 4.374 |
Energy [eV] | -20.477 |
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] | 0.292 |
Heat of formation [eV/atom] | 0.138 |