Structure info | |
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Layer group | p2_122 |
Layer group number | 20 |
Structure origin | original03-18 |
Stability | |
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Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -0.130 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.854 |
Band gap (HSE06) [eV] | 1.818 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 20 |
Layer group | p2_122 |
Space group number (bulk in AA-stacking) | 17 |
Space group (bulk in AA-stacking) | P222_1 |
Point group | 222 |
Inversion symmetry | No |
Structure data | |
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Formula | Cu2I2S4 |
Stoichiometry | ABC2 |
Number of atoms | 8 |
Unit cell area [Å2] | 37.521 |
Thickness [Å] | 3.556 |
Cu2I2S4 (2CuIS2-1) | |
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Heat of formation [eV/atom] | -0.13 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
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S4Cu6 (2S2Cu3-1) | -0.21 eV/atom |
S4Cu6 (2S2Cu3-2) | -0.21 eV/atom |
Cu2I2 (2CuI-1) | -0.17 eV/atom |
S2Cu4 (2SCu2-1) | -0.16 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 |
Cu2I2S4, (2CuIS2-1) | -0.13 eV/atom |
S2Cu4 (2SCu2-2) | -0.13 eV/atom |
CuI2 (1CuI2-1) | -0.13 eV/atom |
S4Cu6 (2S2Cu3-3) | -0.12 eV/atom |
Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
S4Cu6 (2S2Cu3-4) | -0.11 eV/atom |
Cu4I4S4 (4CuIS-1) | -0.11 eV/atom |
Cu3I6 (3CuI2-1) | -0.11 eV/atom |
S6Cu12 (6SCu2-1) | -0.10 eV/atom |
Cu9I11 (1Cu9I11-1) | -0.10 eV/atom |
Cu6I6 (6CuI-2) | -0.10 eV/atom |
Cu2S2 (2CuS-1) | -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 |
Cu2S2 (2CuS-2) | -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 |
Cu2S2 (2CuS-3) | -0.05 eV/atom |
Cu2S4 (2CuS2-1) | -0.03 eV/atom |
Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
Cu2S2 (2CuS-4) | -0.00 eV/atom |
Cu2S2 (2CuS-5) | 0.03 eV/atom |
Cu2S2 (2CuS-6) | 0.04 eV/atom |
Cu2I2S2 (2CuIS-1) | 0.05 eV/atom |
Cu2I6 (2CuI3-1) | 0.05 eV/atom |
CuI2 (1CuI2-3) | 0.09 eV/atom |
Cu2I6 (2CuI3-2) | 0.10 eV/atom |
SCu2 (1SCu2-1) | 0.12 eV/atom |
Cu4S14 (2Cu2S7-1) | 0.15 eV/atom |
CuS2 (1CuS2-1) | 0.16 eV/atom |
CuS2 (1CuS2-2) | 0.22 eV/atom |
Cu2S5 (1Cu2S5-1) | 0.27 eV/atom |
CuS2 (1CuS2-3) | 0.28 eV/atom |
S2 (2S-1) | 0.45 eV/atom |
S2 (2S-2) | 0.62 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.58 |
Cij (N/m) | xx | yy | xy |
xx | 15.57 | 3.88 | -0.01 |
yy | 3.58 | 21.02 | -0.00 |
xy | 0.01 | 0.00 | 22.85 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 13.68 N/m |
Eigenvalue 1 | 22.85 N/m |
Eigenvalue 2 | 22.91 N/m |
Key values [eV] | |
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Band gap (PBE) | 0.854 |
Direct band gap (PBE) | 0.863 |
Valence band maximum wrt. vacuum (PBE) | -5.691 |
Conduction band minimum wrt. vacuum (PBE) | -4.837 |
Key values [eV] | |
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Band gap (HSE06) | 1.818 |
Direct band gap (HSE06) | 1.908 |
Valence band maximum wrt. vacuum (HSE06) | -6.870 |
Conduction band minimum wrt. vacuum (HSE06) | -5.053 |
Property (VBM) | Value |
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Min eff. mass | 0.76 m0 |
Max eff. mass | 3.31 m0 |
DOS eff. mass | 1.59 m0 |
Crystal coordinates | [0.061, 0.500] |
Warping parameter | -0.001 |
Barrier height | > 5.5 meV |
Distance to barrier | > 0.0128 Å-1 |
Property (CBM) | Value |
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Min eff. mass | 0.83 m0 |
Max eff. mass | 2.23 m0 |
DOS eff. mass | 1.35 m0 |
Crystal coordinates | [0.009, 0.500] |
Warping parameter | 0.007 |
Barrier height | > 12.9 meV |
Distance to barrier | > 0.0128 Å-1 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | I | -0.37 |
1 | I | -0.37 |
2 | S | -0.04 |
3 | S | -0.04 |
4 | S | -0.04 |
5 | S | -0.04 |
6 | Cu | 0.46 |
7 | Cu | 0.46 |
Properties | |
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Interband polarizability (x) [Å] | 3.408 |
Interband polarizability (y) [Å] | 3.550 |
Interband polarizability (z) [Å] | 0.354 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Miscellaneous details | |
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Unique ID | 2CuIS2-1 |
Number of atoms | 8 |
Number of species | 3 |
Formula | Cu2I2S4 |
Reduced formula | CuIS2 |
Stoichiometry | ABC2 |
Unit cell area [Å2] | 37.521 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC2/CuIS2/Cu2I2S4-f8587bc84f8a |
Old uid | Cu2I2S4-f8587bc84f8a |
Space group (bulk in AA-stacking) | P222_1 |
Space group number (bulk in AA-stacking) | 17 |
Point group | 222 |
Inversion symmetry | No |
Layer group number | 20 |
Layer group | p2_122 |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 3.556 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.854 |
Direct band gap (PBE) [eV] | 0.863 |
gap_dir_nosoc | 0.921 |
Vacuum level [eV] | 2.795 |
Miscellaneous details | |
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Fermi level wrt. vacuum (PBE) [eV] | -5.264 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.691 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.837 |
minhessianeig | -0.577 |
Dynamically stable | No |
Band gap (HSE06) [eV] | 1.818 |
Direct band gap (HSE06) [eV] | 1.908 |
Fermi level wrt. vacuum (HSE) [eV] | -5.924 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.870 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.053 |
Interband polarizability (x) [Å] | 3.408 |
Interband polarizability (y) [Å] | 3.550 |
Interband polarizability (z) [Å] | 0.354 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Energy [eV] | -27.658 |
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] | 0.000 |
Heat of formation [eV/atom] | -0.130 |