Structure info | |
---|---|
Layer group | p4/mmm |
Layer group number | 61 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.305 |
Heat of formation [eV/atom] | -0.232 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
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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 | |
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Formula | In2Se2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 31.902 |
Thickness [Å] | 0.000 |
In2Se2 (2InSe-6) | |
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Heat of formation [eV/atom] | -0.23 |
Energy above convex hull [eV/atom] | 0.31 |
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 |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 22.66 | 43.13 | 0.00 |
yy | 43.13 | 22.66 | 0.00 |
xy | 0.00 | 0.00 | 19.79 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -20.47 N/m |
Eigenvalue 1 | 19.79 N/m |
Eigenvalue 2 | 65.78 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.013 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | In | 0.75 |
1 | In | 0.75 |
2 | Se | -0.75 |
3 | Se | -0.75 |
Properties | |
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Interband polarizability (x) [Å] | 2.014 |
Interband polarizability (y) [Å] | 2.014 |
Interband polarizability (z) [Å] | 0.221 |
Plasma frequency (x) [eV Å0.5] | 10.483 |
Plasma frequency (y) [eV Å0.5] | 10.483 |
Mode | Frequency (1/cm) | Degeneracy |
---|---|---|
Mode 1 | 0.1 | 3 |
Mode 2 | 16. | 1 |
Mode 3 | 29.8 | 1 |
Mode 4 | 61. | 2 |
Mode 5 | 67.3 | 1 |
Mode 6 | 128.3 | 2 |
Mode 7 | 165. | 2 |
Miscellaneous details | |
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Unique ID | 2InSe-6 |
Number of atoms | 4 |
Number of species | 2 |
Formula | In2Se2 |
Reduced formula | InSe |
Stoichiometry | AB |
Unit cell area [Å2] | 31.902 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/InSe/In2Se2-80128895cd2d |
Old uid | In2Se2-80128895cd2d |
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] | 0.000 |
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] | 2.234 |
Fermi level wrt. vacuum (PBE) [eV] | -4.013 |
minhessianeig | -0.000 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 2.014 |
Interband polarizability (y) [Å] | 2.014 |
Interband polarizability (z) [Å] | 0.221 |
Plasma frequency (x) [eV Å0.5] | 10.483 |
Plasma frequency (y) [eV Å0.5] | 10.483 |
Energy [eV] | -13.421 |
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] | 0.305 |
Heat of formation [eV/atom] | -0.232 |