Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
COD id of parent bulk structure | COD 1010276 |
ICSD id of parent bulk structure | ICSD 31343 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.009 |
Heat of formation [eV/atom] | -1.122 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Band gap (HSE06) [eV] | 0.147 |
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 | |
---|---|
Formula | TiSe2 |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 10.829 |
Thickness [Å] | 3.105 |
TiSe2 (1TiSe2-1) | |
---|---|
Heat of formation [eV/atom] | -1.12 |
Energy above convex hull [eV/atom] | 0.01 |
Monolayers from C2DB | |
---|---|
Ti4Se8 (4TiSe2-1) | -1.13 eV/atom |
Ti2Se3 (1Ti2Se3-1) | -1.12 eV/atom |
TiSe2, (1TiSe2-1) | -1.12 eV/atom |
TiSe2 (1TiSe2-2) | -1.00 eV/atom |
Ti2Se2 (2SeTi-1) | -0.87 eV/atom |
TiSe2 (1TiSe2-3) | -0.86 eV/atom |
Ti2Se2 (2SeTi-2) | -0.83 eV/atom |
Ti2Se6 (2TiSe3-1) | -0.83 eV/atom |
Ti2Se2 (2SeTi-3) | -0.78 eV/atom |
Ti2Se2 (2SeTi-4) | -0.56 eV/atom |
Ti2Se2 (2SeTi-5) | -0.55 eV/atom |
Se2 (2Se-1) | 0.21 eV/atom |
Se2 (2Se-2) | 0.29 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -1.72 |
Cij (N/m) | xx | yy | xy |
xx | 59.15 | 10.79 | 0.10 |
yy | 10.52 | 58.81 | 0.10 |
xy | 0.00 | 0.00 | 45.81 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 45.81 N/m |
Eigenvalue 1 | 48.33 N/m |
Eigenvalue 2 | 69.63 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.288 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 0.147 |
Direct band gap (HSE06) | 0.520 |
Valence band maximum wrt. vacuum (HSE06) | -4.741 |
Conduction band minimum wrt. vacuum (HSE06) | -4.594 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Ti | 1.59 |
1 | Se | -0.79 |
2 | Se | -0.79 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 22.172 |
Interband polarizability (y) [Å] | 22.172 |
Interband polarizability (z) [Å] | 0.389 |
Plasma frequency (x) [eV Å0.5] | 4.099 |
Plasma frequency (y) [eV Å0.5] | 4.099 |
Miscellaneous details | |
---|---|
Unique ID | 1TiSe2-1 |
Number of atoms | 3 |
Number of species | 2 |
Formula | TiSe2 |
Reduced formula | TiSe2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 10.829 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/TiSe2/TiSe2-320be81440f3 |
Old uid | TiSe2-320be81440f3 |
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] | 3.105 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.857 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -5.288 |
minhessianeig | -1.720 |
Dynamically stable | No |
Band gap (HSE06) [eV] | 0.147 |
Direct band gap (HSE06) [eV] | 0.520 |
Fermi level wrt. vacuum (HSE) [eV] | -4.709 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -4.741 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.594 |
Interband polarizability (x) [Å] | 22.172 |
Interband polarizability (y) [Å] | 22.172 |
Interband polarizability (z) [Å] | 0.389 |
Plasma frequency (x) [eV Å0.5] | 4.099 |
Plasma frequency (y) [eV Å0.5] | 4.099 |
Energy [eV] | -17.022 |
ICSD id of parent bulk structure | ICSD 31343 |
COD id of parent bulk structure | COD 1010276 |
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] | 0.009 |
Heat of formation [eV/atom] | -1.122 |