Structure info | |
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Layer group | p-6m2 |
Layer group number | 78 |
Structure origin | Lyngby22_LDP |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.083 |
Heat of formation [eV/atom] | -0.083 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 1.267 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 78 |
Layer group | p-6m2 |
Space group number (bulk in AA-stacking) | 187 |
Space group (bulk in AA-stacking) | P-6m2 |
Point group | -6m2 |
Inversion symmetry | No |
Structure data | |
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Formula | CuI |
Stoichiometry | AB |
Number of atoms | 2 |
Unit cell area [Å2] | 16.830 |
Thickness [Å] | 0.000 |
CuI (1CuI-1) | |
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Heat of formation [eV/atom] | -0.08 |
Energy above convex hull [eV/atom] | 0.08 |
Monolayers from C2DB | |
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Cu2I2 (2CuI-1) | -0.17 eV/atom |
Cu2I2 (2CuI-2) | -0.16 eV/atom |
Cu3I3 (3CuI-1) | -0.15 eV/atom |
Cu5I5 (5CuI-1) | -0.14 eV/atom |
Cu6I6 (6CuI-1) | -0.14 eV/atom |
Cu4I4 (4CuI-1) | -0.13 eV/atom |
CuI2 (1CuI2-1) | -0.13 eV/atom |
Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
Cu3I6 (3CuI2-1) | -0.11 eV/atom |
Cu9I11 (1Cu9I11-1) | -0.10 eV/atom |
Cu6I6 (6CuI-2) | -0.10 eV/atom |
Cu3I3 (3CuI-2) | -0.10 eV/atom |
Cu6I6 (6CuI-3) | -0.10 eV/atom |
Cu3I3 (3CuI-3) | -0.10 eV/atom |
Cu3I3 (3CuI-4) | -0.09 eV/atom |
Cu2I4 (2CuI2-1) | -0.09 eV/atom |
Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
Cu4I4 (4CuI-2) | -0.09 eV/atom |
CuI, (1CuI-1) | -0.08 eV/atom |
Cu4I8 (4CuI2-1) | -0.08 eV/atom |
Cu4I8 (4CuI2-2) | -0.08 eV/atom |
Cu3I4 (1Cu3I4-1) | -0.07 eV/atom |
Cu2I4 (2CuI2-2) | -0.06 eV/atom |
Cu4I6 (2Cu2I3-2) | -0.05 eV/atom |
CuI2 (1CuI2-2) | -0.05 eV/atom |
Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
Cu2I6 (2CuI3-1) | 0.05 eV/atom |
CuI2 (1CuI2-3) | 0.09 eV/atom |
Cu2I6 (2CuI3-2) | 0.10 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.13 |
Cij (N/m) | xx | yy | xy |
xx | 33.17 | 19.39 | 0.01 |
yy | 19.36 | 33.15 | 0.01 |
xy | -0.00 | -0.00 | 13.80 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 13.78 N/m |
Eigenvalue 1 | 13.80 N/m |
Eigenvalue 2 | 52.54 N/m |
Key values [eV] | |
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Band gap (PBE) | 1.267 |
Direct band gap (PBE) | 1.267 |
Valence band maximum wrt. vacuum (PBE) | -4.761 |
Conduction band minimum wrt. vacuum (PBE) | -3.494 |
Property (VBM) | Value |
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Min eff. mass | 0.21 m0 |
Max eff. mass | 0.22 m0 |
DOS eff. mass | 0.21 m0 |
Crystal coordinates | [0.000, 0.000] |
Warping parameter | -0.002 |
Barrier height | > 108.3 meV |
Distance to barrier | > 0.0164 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.16 m0 |
Max eff. mass | 0.16 m0 |
DOS eff. mass | 0.16 m0 |
Crystal coordinates | [0.000, -0.000] |
Warping parameter | 0.000 |
Barrier height | > 236.7 meV |
Distance to barrier | > 0.0164 Å-1 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | I | -0.31 |
1 | Cu | 0.31 |
Miscellaneous details | |
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Unique ID | 1CuI-1 |
Number of atoms | 2 |
Number of species | 2 |
Formula | CuI |
Reduced formula | CuI |
Stoichiometry | AB |
Unit cell area [Å2] | 16.830 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/CuI/CuI-dcab076541e7 |
Old uid | CuI-dcab076541e7 |
Space group (bulk in AA-stacking) | P-6m2 |
Space group number (bulk in AA-stacking) | 187 |
Point group | -6m2 |
Inversion symmetry | No |
Layer group number | 78 |
Layer group | p-6m2 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 0.000 |
Structure origin | Lyngby22_LDP |
Miscellaneous details | |
---|---|
Band gap (PBE) [eV] | 1.267 |
Direct band gap (PBE) [eV] | 1.267 |
gap_dir_nosoc | 1.374 |
Vacuum level [eV] | 1.005 |
Fermi level wrt. vacuum (PBE) [eV] | -4.128 |
Valence band maximum wrt. vacuum (PBE) [eV] | -4.761 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -3.494 |
minhessianeig | -0.132 |
Dynamically stable | No |
Energy [eV] | -5.321 |
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] | 0.083 |
Heat of formation [eV/atom] | -0.083 |