| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.580 |
| Heat of formation [eV/atom] | -0.551 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| 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 | Ti2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 10.644 |
| Thickness [Å] | 5.485 |
| Se2Ti2 (2SeTi-5) | |
|---|---|
| Heat of formation [eV/atom] | -0.55 |
| Energy above convex hull [eV/atom] | 0.58 |
| 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] | -0.28 |
| Cij (N/m) | xx | yy | xy |
| xx | 56.42 | 13.89 | -0.02 |
| yy | 13.60 | 55.50 | -0.01 |
| xy | -0.01 | 0.03 | 43.06 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 42.21 N/m |
| Eigenvalue 1 | 43.06 N/m |
| Eigenvalue 2 | 69.71 N/m |
| Total magnetic moment [μB] | 0.859 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.016 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.015 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 93.558 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | 0.048 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 1 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Ti | 0.379 | -0.002 |
| 1 | Se | -0.014 | -0.000 |
| 2 | Se | -0.014 | -0.000 |
| 3 | Ti | 0.379 | -0.002 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.833 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ti | 0.93 |
| 1 | Se | -0.93 |
| 2 | Se | -0.93 |
| 3 | Ti | 0.92 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 20.580 |
| Interband polarizability (y) [Å] | 20.431 |
| Interband polarizability (z) [Å] | 0.561 |
| Plasma frequency (x) [eV Å0.5] | 5.551 |
| Plasma frequency (y) [eV Å0.5] | 5.556 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SeTi-5 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Ti2Se2 |
| Reduced formula | TiSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 10.644 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeTi/Se2Ti2-4faf449bf4df |
| Old uid | Se2Ti2-4faf449bf4df |
| 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] | 5.485 |
| 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] | 4.543 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -4.833 |
| minhessianeig | -0.278 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 20.580 |
| Interband polarizability (y) [Å] | 20.431 |
| Interband polarizability (z) [Å] | 0.561 |
| Plasma frequency (x) [eV Å0.5] | 5.551 |
| Plasma frequency (y) [eV Å0.5] | 5.556 |
| Energy [eV] | -22.551 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 0.859 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.016 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.015 |
| Nearest neighbor exchange coupling [meV] | 93.558 |
| Anisotropic exchange (out-of-plane) [meV] | 0.048 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 1 |
| Energy above convex hull [eV/atom] | 0.580 |
| Heat of formation [eV/atom] | -0.551 |
