| Structure info | |
|---|---|
| Layer group | p4/nmm |
| Layer group number | 64 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.379 |
| Heat of formation [eV/atom] | -0.831 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 64 |
| Layer group | p4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Zr2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 20.042 |
| Thickness [Å] | 2.962 |
| Se2Zr2 (2SeZr-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.83 |
| Energy above convex hull [eV/atom] | 0.38 |
| Monolayers from C2DB | |
|---|---|
| Zr7Se12 (1Zr7Se12-1) | -1.38 eV/atom |
| ZrSe2 (1ZrSe2-1) | -1.37 eV/atom |
| Zr8Se12 (4Zr2Se3-1) | -1.35 eV/atom |
| Zr9Se12 (3Zr3Se4-1) | -1.30 eV/atom |
| Zr2Se4 (2ZrSe2-1) | -1.29 eV/atom |
| ZrSe2 (1ZrSe2-2) | -1.22 eV/atom |
| Zr2Se6 (2ZrSe3-1) | -1.08 eV/atom |
| Se2Zr3 (1Se2Zr3-1) | -1.07 eV/atom |
| ZrSe2 (1ZrSe2-3) | -1.05 eV/atom |
| Se2Zr2 (2SeZr-1) | -0.91 eV/atom |
| Se2Zr2 (2SeZr-2) | -0.85 eV/atom |
| Se2Zr2, (2SeZr-3) | -0.83 eV/atom |
| Zr2Se10 (2ZrSe5-1) | -0.73 eV/atom |
| Se2Zr2 (2SeZr-4) | -0.73 eV/atom |
| Se2Zr2 (2SeZr-5) | -0.70 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 24.30 | 37.79 | -0.00 |
| yy | 37.79 | 24.30 | -0.00 |
| xy | 0.00 | 0.00 | 33.69 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -13.49 N/m |
| Eigenvalue 1 | 33.69 N/m |
| Eigenvalue 2 | 62.09 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.084 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.22 |
| 1 | Zr | 1.22 |
| 2 | Se | -1.22 |
| 3 | Se | -1.22 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 12.552 |
| Interband polarizability (y) [Å] | 13.046 |
| Interband polarizability (z) [Å] | 0.333 |
| Plasma frequency (x) [eV Å0.5] | 7.189 |
| Plasma frequency (y) [eV Å0.5] | 7.202 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 114.8 | 1 |
| Mode 3 | 119.3 | 2 |
| Mode 4 | 165.7 | 1 |
| Mode 5 | 223.9 | 1 |
| Mode 6 | 229.5 | 2 |
| Mode 7 | 260.7 | 2 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SeZr-3 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Zr2Se2 |
| Reduced formula | ZrSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 20.042 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeZr/Se2Zr2-747fb593db90 |
| Old uid | Se2Zr2-747fb593db90 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Layer group number | 64 |
| Layer group | p4/nmm |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 2.962 |
| 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] | 3.178 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.084 |
| minhessianeig | -0.000 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 12.552 |
| Interband polarizability (y) [Å] | 13.046 |
| Interband polarizability (z) [Å] | 0.333 |
| Plasma frequency (x) [eV Å0.5] | 7.189 |
| Plasma frequency (y) [eV Å0.5] | 7.202 |
| Energy [eV] | -25.095 |
| 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] | 0.379 |
| Heat of formation [eV/atom] | -0.831 |
