Structure info | |
---|---|
Layer group | pbma |
Layer group number | 45 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.031 |
Heat of formation [eV/atom] | -0.135 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 1.566 |
Band gap (HSE06) [eV] | 3.210 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 45 |
Layer group | pbma |
Space group number (bulk in AA-stacking) | 57 |
Space group (bulk in AA-stacking) | Pbcm |
Point group | mmm |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | Cu4I4 |
Stoichiometry | AB |
Number of atoms | 8 |
Unit cell area [Å2] | 32.292 |
Thickness [Å] | 3.434 |
Cu4I4 (4CuI-1) | |
---|---|
Heat of formation [eV/atom] | -0.13 |
Energy above convex hull [eV/atom] | 0.03 |
Monolayers from C2DB | |
---|---|
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] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 21.98 | 6.52 | -0.00 |
yy | 6.84 | 34.06 | -0.00 |
xy | 0.00 | 0.00 | 17.46 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 17.46 N/m |
Eigenvalue 1 | 19.01 N/m |
Eigenvalue 2 | 37.03 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 1.566 |
Direct band gap (PBE) | 1.566 |
Valence band maximum wrt. vacuum (PBE) | -4.789 |
Conduction band minimum wrt. vacuum (PBE) | -3.223 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 3.210 |
Direct band gap (HSE06) | 3.210 |
Valence band maximum wrt. vacuum (HSE06) | -6.186 |
Conduction band minimum wrt. vacuum (HSE06) | -2.976 |
ZIij | ux | uy | uz |
Px | -1.10 | 0.00 | -0.08 |
Py | 0.00 | -1.21 | -0.00 |
Pz | -0.00 | -0.00 | -0.22 |
ZIij | ux | uy | uz |
Px | -1.10 | 0.00 | -0.08 |
Py | -0.00 | -1.21 | -0.00 |
Pz | -0.00 | -0.00 | -0.22 |
ZCuij | ux | uy | uz |
Px | 1.10 | 0.00 | -0.38 |
Py | -0.00 | 1.21 | 0.00 |
Pz | -0.05 | 0.00 | 0.22 |
ZCuij | ux | uy | uz |
Px | 1.10 | 0.00 | -0.38 |
Py | 0.00 | 1.21 | 0.00 |
Pz | -0.05 | 0.00 | 0.22 |
ZIij | ux | uy | uz |
Px | -1.10 | -0.00 | 0.08 |
Py | 0.00 | -1.21 | -0.00 |
Pz | 0.00 | -0.00 | -0.22 |
ZIij | ux | uy | uz |
Px | -1.10 | -0.00 | 0.08 |
Py | -0.00 | -1.21 | -0.00 |
Pz | 0.00 | -0.00 | -0.22 |
ZCuij | ux | uy | uz |
Px | 1.10 | -0.00 | 0.38 |
Py | -0.00 | 1.21 | 0.00 |
Pz | 0.05 | 0.00 | 0.22 |
ZCuij | ux | uy | uz |
Px | 1.10 | -0.00 | 0.38 |
Py | 0.00 | 1.21 | 0.00 |
Pz | 0.05 | 0.00 | 0.22 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | I | -0.31 |
1 | I | -0.31 |
2 | I | -0.31 |
3 | I | -0.31 |
4 | Cu | 0.31 |
5 | Cu | 0.31 |
6 | Cu | 0.31 |
7 | Cu | 0.31 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 2.745 |
Interband polarizability (y) [Å] | 2.767 |
Interband polarizability (z) [Å] | 0.423 |
Static polarizability [Å] | |
---|---|
Phonons only (x) | 1.35 |
Phonons only (y) | 1.87 |
Phonons only (z) | 0.05 |
Total (phonons + electrons) (x) | 4.10 |
Total (phonons + electrons) (y) | 4.64 |
Total (phonons + electrons) (z) | 0.47 |
Miscellaneous details | |
---|---|
Unique ID | 4CuI-1 |
Number of atoms | 8 |
Number of species | 2 |
Formula | Cu4I4 |
Reduced formula | CuI |
Stoichiometry | AB |
Unit cell area [Å2] | 32.292 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/CuI/Cu4I4-2be1d5bddb63 |
Old uid | Cu4I4-08b631bf368c |
Space group (bulk in AA-stacking) | Pbcm |
Space group number (bulk in AA-stacking) | 57 |
Point group | mmm |
Inversion symmetry | Yes |
Layer group number | 45 |
Layer group | pbma |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 3.434 |
Structure origin | Wang23 |
Band gap (PBE) [eV] | 1.566 |
Direct band gap (PBE) [eV] | 1.566 |
gap_dir_nosoc | 1.657 |
Vacuum level [eV] | 3.392 |
Fermi level wrt. vacuum (PBE) [eV] | -4.006 |
Valence band maximum wrt. vacuum (PBE) [eV] | -4.789 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -3.223 |
Miscellaneous details | |
---|---|
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 3.210 |
Direct band gap (HSE06) [eV] | 3.210 |
Fermi level wrt. vacuum (HSE) [eV] | -4.581 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.186 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.976 |
Interband polarizability (x) [Å] | 2.745 |
Interband polarizability (y) [Å] | 2.767 |
Interband polarizability (z) [Å] | 0.423 |
Static polarizability (phonons) (x) [Å] | 1.354 |
Static polarizability (phonons + electrons) (x) [Å] | 4.099 |
Static polarizability (phonons) (y) [Å] | 1.869 |
Static polarizability (phonons + electrons) (y) [Å] | 4.636 |
Static polarizability (phonons) (z) [Å] | 0.047 |
Static polarizability (phonons + electrons) (z) [Å] | 0.469 |
Energy [eV] | -21.698 |
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] | 0.031 |
Heat of formation [eV/atom] | -0.135 |