| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.024 |
| Heat of formation [eV/atom] | -0.492 |
| 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) | 162 |
| Space group (bulk in AA-stacking) | P-31m |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Se12In13 |
| Stoichiometry | A12B13 |
| Number of atoms | 25 |
| Unit cell area [Å2] | 44.207 |
| Thickness [Å] | 15.585 |
| Se12In13 (1Se12In13-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.49 |
| Energy above convex hull [eV/atom] | 0.02 |
| Monolayers from C2DB | |
|---|---|
| In2Se2 (2InSe-1) | -0.54 eV/atom |
| In2Se2 (2InSe-2) | -0.53 eV/atom |
| In4Se6 (2In2Se3-1) | -0.53 eV/atom |
| In2Se3 (1In2Se3-1) | -0.53 eV/atom |
| In8Se12 (4In2Se3-1) | -0.51 eV/atom |
| In3Se4 (1In3Se4-1) | -0.51 eV/atom |
| In2Se2 (2InSe-3) | -0.50 eV/atom |
| In2Se3 (1In2Se3-2) | -0.50 eV/atom |
| Se12In13, (1Se12In13-1) | -0.49 eV/atom |
| In2Se3 (1In2Se3-3) | -0.48 eV/atom |
| Se12In14 (2Se6In7-1) | -0.44 eV/atom |
| Se12In15 (3Se4In5-1) | -0.42 eV/atom |
| In2Se2 (2InSe-4) | -0.39 eV/atom |
| In2Se5 (1In2Se5-1) | -0.36 eV/atom |
| In2Se2 (2InSe-5) | -0.29 eV/atom |
| In2Se2 (2InSe-6) | -0.23 eV/atom |
| In2Se4 (2InSe2-1) | -0.22 eV/atom |
| InSe2 (1InSe2-1) | -0.21 eV/atom |
| In2Se3 (1In2Se3-4) | -0.16 eV/atom |
| In2Se4 (2InSe2-2) | -0.16 eV/atom |
| In2Se4 (2InSe2-3) | -0.11 eV/atom |
| In2Se4 (2InSe2-4) | -0.04 eV/atom |
| InSe4 (1InSe4-1) | 0.04 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 79.54 | 26.60 | -0.00 |
| yy | 25.80 | 79.00 | -0.00 |
| xy | -0.00 | 0.04 | 54.29 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 53.07 N/m |
| Eigenvalue 1 | 54.29 N/m |
| Eigenvalue 2 | 105.47 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.204 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | In | 0.69 |
| 1 | In | 0.66 |
| 2 | Se | -0.69 |
| 3 | Se | -0.75 |
| 4 | In | 0.69 |
| 5 | In | 0.65 |
| 6 | Se | -0.69 |
| 7 | Se | -0.75 |
| 8 | In | 0.69 |
| 9 | In | 0.64 |
| 10 | Se | -0.69 |
| 11 | Se | -0.75 |
| 12 | In | 0.69 |
| 13 | In | 0.64 |
| 14 | Se | -0.69 |
| 15 | Se | -0.75 |
| 16 | In | 0.69 |
| 17 | In | 0.64 |
| 18 | Se | -0.69 |
| 19 | Se | -0.75 |
| 20 | In | 0.69 |
| 21 | In | 0.64 |
| 22 | Se | -0.69 |
| 23 | Se | -0.75 |
| 24 | In | 0.61 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Se12In13-1 |
| Number of atoms | 25 |
| Number of species | 2 |
| Formula | Se12In13 |
| Reduced formula | Se12In13 |
| Stoichiometry | A12B13 |
| Unit cell area [Å2] | 44.207 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A12B13/Se12In13/Se12In13-e8325268c3ab |
| Old uid | Se12In13-e2de5c8e60c7 |
| Space group (bulk in AA-stacking) | P-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group | ? |
| Layer group number | -1 |
| Thickness [Å] | 15.585 |
| 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] | 5.558 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.204 |
| Dynamically stable | Unknown |
| Energy [eV] | -90.014 |
| 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] | 0.024 |
| Heat of formation [eV/atom] | -0.492 |
