| Structure info | |
|---|---|
| Layer group | p4/mmm |
| Layer group number | 61 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.069 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 61 |
| Layer group | p4/mmm |
| Space group number (bulk in AA-stacking) | 123 |
| Space group (bulk in AA-stacking) | P4/mmm |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Zr3Se2 |
| Stoichiometry | A2B3 |
| Number of atoms | 5 |
| Unit cell area [Å2] | 13.107 |
| Thickness [Å] | 5.697 |
| Se2Zr3 (1Se2Zr3-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.07 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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 | 141.23 | 73.96 | -0.00 |
| yy | 73.96 | 141.23 | -0.00 |
| xy | -0.00 | 0.00 | 169.17 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 67.27 N/m |
| Eigenvalue 1 | 169.17 N/m |
| Eigenvalue 2 | 215.18 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -3.977 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 0.62 |
| 1 | Zr | 0.85 |
| 2 | Se | -1.16 |
| 3 | Zr | 0.85 |
| 4 | Se | -1.16 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 33.941 |
| Interband polarizability (y) [Å] | 33.941 |
| Interband polarizability (z) [Å] | 0.581 |
| Plasma frequency (x) [eV Å0.5] | 8.648 |
| Plasma frequency (y) [eV Å0.5] | 8.648 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Se2Zr3-1 |
| Number of atoms | 5 |
| Number of species | 2 |
| Formula | Zr3Se2 |
| Reduced formula | Zr3Se2 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 13.107 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/Se2Zr3/Se2Zr3-2d2cf620fb3d |
| Old uid | Se2Zr3-c05d277f4dfe |
| Space group (bulk in AA-stacking) | P4/mmm |
| Space group number (bulk in AA-stacking) | 123 |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Layer group number | 61 |
| Layer group | p4/mmm |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 5.697 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.039 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.977 |
| minhessianeig | 0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 33.941 |
| Interband polarizability (y) [Å] | 33.941 |
| Interband polarizability (z) [Å] | 0.581 |
| Plasma frequency (x) [eV Å0.5] | 8.648 |
| Plasma frequency (y) [eV Å0.5] | 8.648 |
| Energy [eV] | -34.519 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -1.069 |
