Structure info | |
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Layer group | p2_1/b11 |
Layer group number | 17 |
Structure origin | Lyngby22_LDP |
Stability | |
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Energy above convex hull [eV/atom] | 0.003 |
Heat of formation [eV/atom] | -0.148 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.646 |
Band gap (HSE06) [eV] | 1.212 |
Symmetries | |
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2D Bravais type | Rectangular (op) |
Layer group number | 17 |
Layer group | p2_1/b11 |
Space group number (bulk in AA-stacking) | 14 |
Space group (bulk in AA-stacking) | P2_1/c |
Point group | 2/m |
Inversion symmetry | Yes |
Structure data | |
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Formula | Cu4I4Se4 |
Stoichiometry | ABC |
Number of atoms | 12 |
Unit cell area [Å2] | 45.879 |
Thickness [Å] | 4.723 |
Cu4I4Se4 (4CuISe-1) | |
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Heat of formation [eV/atom] | -0.15 |
Energy above convex hull [eV/atom] | 0.00 |
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 |
Cu4I4Se4, (4CuISe-1) | -0.15 eV/atom |
Cu2I2Se4 (2CuISe2-1) | -0.14 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 |
Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
Se2Cu4 (2SeCu2-1) | -0.11 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 |
SeCu2I2 (1SeCu2I2-1) | -0.09 eV/atom |
Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
Cu4I4 (4CuI-2) | -0.09 eV/atom |
CuI (1CuI-1) | -0.08 eV/atom |
Cu2Se2 (2CuSe-2) | -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 |
Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
Se5Cu6 (1Se5Cu6-1) | -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 |
Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
Cu2I2Se2 (2CuISe-1) | -0.00 eV/atom |
Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
CuSe2 (1CuSe2-1) | 0.03 eV/atom |
Cu2I6 (2CuI3-1) | 0.05 eV/atom |
CuI2 (1CuI2-3) | 0.09 eV/atom |
Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
Cu2I6 (2CuI3-2) | 0.10 eV/atom |
CuSe2 (1CuSe2-2) | 0.12 eV/atom |
Cu2Se2 (2CuSe-6) | 0.12 eV/atom |
SeCu2 (1SeCu2-1) | 0.14 eV/atom |
CuSe2 (1CuSe2-3) | 0.17 eV/atom |
Se2 (2Se-1) | 0.21 eV/atom |
Se2 (2Se-2) | 0.29 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB [eV] | xx | yy | xy |
Γ | -1.65 | -1.48 | -0.00 |
X | -0.36 | -1.73 | -0.00 |
S | -0.16 | -0.97 | -0.00 |
Y | -0.68 | -0.53 | -0.01 |
kVBM | -1.48 | -1.85 | -0.00 |
xx | yy | xy | |
Band gap [eV] | 0.47 | -0.36 | -0.00 |
DCB [eV] | xx | yy | xy |
Γ | -0.84 | -1.64 | -0.00 |
X | -1.28 | -2.36 | -0.01 |
S | -1.00 | -0.62 | -0.00 |
Y | -1.21 | -2.41 | -0.01 |
kCBM | -1.01 | -2.20 | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 26.78 | 8.56 | -0.03 |
yy | 7.92 | 31.34 | -0.04 |
xy | -0.00 | -0.00 | 26.76 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 20.51 N/m |
Eigenvalue 1 | 26.76 N/m |
Eigenvalue 2 | 37.60 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.646 |
Direct band gap (PBE) | 0.711 |
Valence band maximum wrt. vacuum (PBE) | -5.876 |
Conduction band minimum wrt. vacuum (PBE) | -5.230 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 1.212 |
Direct band gap (HSE06) | 1.265 |
Valence band maximum wrt. vacuum (HSE06) | -6.805 |
Conduction band minimum wrt. vacuum (HSE06) | -5.594 |
Property (VBM) | Value |
---|---|
Min eff. mass | 1.00 m0 |
Max eff. mass | 1.64 m0 |
DOS eff. mass | 1.21 m0 |
Crystal coordinates | [0.000, 0.181] |
Warping parameter | -0.021 |
Barrier height | > 8.0 meV |
Distance to barrier | > 0.0095 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.51 m0 |
Max eff. mass | 1.93 m0 |
DOS eff. mass | 1.01 m0 |
Crystal coordinates | [0.000, 0.395] |
Warping parameter | 0.031 |
Barrier height | > 4.3 meV |
Distance to barrier | > 0.0095 Å-1 |
ZSeij | ux | uy | uz |
Px | 0.75 | 1.31 | 1.20 |
Py | 1.15 | 1.08 | -0.64 |
Pz | 0.07 | -0.05 | 0.06 |
ZSeij | ux | uy | uz |
Px | 0.75 | 1.31 | 1.20 |
Py | 1.15 | 1.08 | -0.64 |
Pz | 0.07 | -0.05 | 0.06 |
ZCuij | ux | uy | uz |
Px | 0.87 | -1.29 | -0.97 |
Py | -0.83 | 0.49 | 0.01 |
Pz | -0.01 | 0.02 | 0.10 |
ZCuij | ux | uy | uz |
Px | 0.87 | -1.29 | -0.97 |
Py | -0.83 | 0.49 | 0.01 |
Pz | -0.01 | 0.02 | 0.10 |
ZIij | ux | uy | uz |
Px | -1.62 | 0.36 | -0.24 |
Py | -0.03 | -1.57 | -0.41 |
Pz | -0.06 | -0.00 | -0.16 |
ZIij | ux | uy | uz |
Px | -1.62 | 0.36 | -0.24 |
Py | -0.03 | -1.57 | -0.41 |
Pz | -0.06 | -0.00 | -0.16 |
ZSeij | ux | uy | uz |
Px | 0.75 | -1.31 | 1.21 |
Py | -1.15 | 1.08 | 0.64 |
Pz | 0.07 | 0.05 | 0.06 |
ZSeij | ux | uy | uz |
Px | 0.75 | -1.31 | 1.21 |
Py | -1.15 | 1.08 | 0.64 |
Pz | 0.07 | 0.05 | 0.06 |
ZCuij | ux | uy | uz |
Px | 0.87 | 1.29 | -0.97 |
Py | 0.83 | 0.49 | -0.01 |
Pz | -0.01 | -0.02 | 0.10 |
ZCuij | ux | uy | uz |
Px | 0.87 | 1.29 | -0.97 |
Py | 0.83 | 0.49 | -0.01 |
Pz | -0.01 | -0.02 | 0.10 |
ZIij | ux | uy | uz |
Px | -1.62 | -0.36 | -0.24 |
Py | 0.03 | -1.57 | 0.41 |
Pz | -0.06 | 0.00 | -0.16 |
ZIij | ux | uy | uz |
Px | -1.62 | -0.36 | -0.24 |
Py | 0.03 | -1.57 | 0.41 |
Pz | -0.06 | 0.00 | -0.16 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Se | -0.15 |
1 | Se | -0.15 |
2 | Se | -0.15 |
3 | Se | -0.15 |
4 | Cu | 0.45 |
5 | Cu | 0.45 |
6 | Cu | 0.45 |
7 | Cu | 0.45 |
8 | I | -0.30 |
9 | I | -0.30 |
10 | I | -0.30 |
11 | I | -0.30 |
Miscellaneous details | |
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Unique ID | 4CuISe-1 |
Number of atoms | 12 |
Number of species | 3 |
Formula | Cu4I4Se4 |
Reduced formula | CuISe |
Stoichiometry | ABC |
Unit cell area [Å2] | 45.879 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC/CuISe/Cu4I4Se4-45a5e4073d87 |
Old uid | Cu4I4Se4-7a8fd5b8781b |
Space group (bulk in AA-stacking) | P2_1/c |
Space group number (bulk in AA-stacking) | 14 |
Point group | 2/m |
Inversion symmetry | Yes |
Layer group number | 17 |
Layer group | p2_1/b11 |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 4.723 |
Structure origin | Lyngby22_LDP |
Band gap (PBE) [eV] | 0.646 |
Direct band gap (PBE) [eV] | 0.711 |
Miscellaneous details | |
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gap_dir_nosoc | 0.783 |
Vacuum level [eV] | 1.987 |
Fermi level wrt. vacuum (PBE) [eV] | -5.553 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.876 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -5.230 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.212 |
Direct band gap (HSE06) [eV] | 1.265 |
Fermi level wrt. vacuum (HSE) [eV] | -6.200 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.805 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.594 |
Energy [eV] | -36.328 |
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] | 0.003 |
Heat of formation [eV/atom] | -0.148 |