Structure info | |
---|---|
Layer group | p3m1 |
Layer group number | 69 |
Structure origin | exfoliated02-21 |
COD id of parent bulk structure | COD 1528775 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.372 |
Heat of formation [eV/atom] | -0.161 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 69 |
Layer group | p3m1 |
Space group number (bulk in AA-stacking) | 156 |
Space group (bulk in AA-stacking) | P3m1 |
Point group | 3m |
Inversion symmetry | No |
Structure data | |
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Formula | In2Se3 |
Stoichiometry | A2B3 |
Number of atoms | 5 |
Unit cell area [Å2] | 15.335 |
Thickness [Å] | 6.909 |
In2Se3 (1In2Se3-4) | |
---|---|
Heat of formation [eV/atom] | -0.16 |
Energy above convex hull [eV/atom] | 0.37 |
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] | -0.46 |
Cij (N/m) | xx | yy | xy |
xx | 20.93 | 2.83 | 0.04 |
yy | 2.93 | 20.81 | 0.04 |
xy | 0.00 | 0.00 | 19.27 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 17.99 N/m |
Eigenvalue 1 | 19.27 N/m |
Eigenvalue 2 | 23.75 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.454 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | In | 0.97 |
1 | Se | -0.46 |
2 | Se | -0.48 |
3 | In | 0.64 |
4 | Se | -0.68 |
Miscellaneous details | |
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Unique ID | 1In2Se3-4 |
Number of atoms | 5 |
Number of species | 2 |
Formula | In2Se3 |
Reduced formula | In2Se3 |
Stoichiometry | A2B3 |
Unit cell area [Å2] | 15.335 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/In6Se9 |
Old uid | In2Se3-fbe3ea885b06 |
Space group (bulk in AA-stacking) | P3m1 |
Space group number (bulk in AA-stacking) | 156 |
Point group | 3m |
Inversion symmetry | No |
Layer group number | 69 |
Layer group | p3m1 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 6.909 |
Miscellaneous details | |
---|---|
Structure origin | exfoliated02-21 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 2.279 |
Fermi level wrt. vacuum (PBE) [eV] | -4.454 |
minhessianeig | -0.458 |
Dynamically stable | No |
Energy [eV] | -16.781 |
COD id of parent bulk structure | COD 1528775 |
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] | 0.372 |
Heat of formation [eV/atom] | -0.161 |