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 | In13Se12 |
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 | |
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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 | In13Se12 |
Reduced formula | In13Se12 |
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 |