| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.011 |
| Heat of formation [eV/atom] | -1.300 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| Layer group number | -1 |
| Layer group | ? |
| 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 | Zr9Se12 |
| Stoichiometry | A3B4 |
| Number of atoms | 21 |
| Unit cell area [Å2] | 34.334 |
| Thickness [Å] | 10.599 |
| Zr9Se12 (3Zr3Se4-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.30 |
| Energy above convex hull [eV/atom] | 0.01 |
| 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 |
| Cij (N/m) | xx | yy | xy |
| xx | 156.54 | 31.19 | -0.00 |
| yy | 31.43 | 156.29 | 0.02 |
| xy | 0.03 | 0.09 | 126.76 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 125.11 N/m |
| Eigenvalue 1 | 126.76 N/m |
| Eigenvalue 2 | 187.73 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.127 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.57 |
| 1 | Se | -1.33 |
| 2 | Se | -0.92 |
| 3 | Zr | 1.57 |
| 4 | Se | -0.92 |
| 5 | Se | -1.33 |
| 6 | Zr | 1.57 |
| 7 | Se | -1.33 |
| 8 | Se | -0.92 |
| 9 | Zr | 1.57 |
| 10 | Se | -0.92 |
| 11 | Se | -1.33 |
| 12 | Zr | 1.57 |
| 13 | Se | -1.33 |
| 14 | Se | -0.92 |
| 15 | Zr | 1.57 |
| 16 | Se | -0.92 |
| 17 | Se | -1.33 |
| 18 | Zr | 1.34 |
| 19 | Zr | 1.34 |
| 20 | Zr | 1.34 |
| Miscellaneous details | |
|---|---|
| Unique ID | 3Zr3Se4-1 |
| Number of atoms | 21 |
| Number of species | 2 |
| Formula | Zr9Se12 |
| Reduced formula | Zr3Se4 |
| Stoichiometry | A3B4 |
| Unit cell area [Å2] | 34.334 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A3B4/Zr3Se4/Zr9Se12-d8d448eab29a |
| Old uid | Zr9Se12-079dc8d7a4fc |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group | ? |
| Layer group number | -1 |
| Thickness [Å] | 10.599 |
| Miscellaneous details | |
|---|---|
| Structure origin | Americo23_ic |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 7.215 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.127 |
| Dynamically stable | Unknown |
| Energy [eV] | -135.713 |
| 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] | 0.011 |
| Heat of formation [eV/atom] | -1.300 |
