Structure info | |
---|---|
Layer group | p42_12 |
Layer group number | 54 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.012 |
Heat of formation [eV/atom] | -0.161 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.164 |
Band gap (HSE06) [eV] | 1.442 |
Symmetries | |
---|---|
2D Bravais type | Square (tp) |
Layer group number | 54 |
Layer group | p42_12 |
Space group number (bulk in AA-stacking) | 90 |
Space group (bulk in AA-stacking) | P42_12 |
Point group | 422 |
Inversion symmetry | No |
Structure data | |
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Formula | S2Cu4 |
Stoichiometry | AB2 |
Number of atoms | 6 |
Unit cell area [Å2] | 25.058 |
Thickness [Å] | 2.583 |
S2Cu4 (2SCu2-1) | |
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Heat of formation [eV/atom] | -0.16 |
Energy above convex hull [eV/atom] | 0.01 |
Monolayers from C2DB | |
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S4Cu6 (2S2Cu3-1) | -0.21 eV/atom |
S4Cu6 (2S2Cu3-2) | -0.21 eV/atom |
S2Cu4, (2SCu2-1) | -0.16 eV/atom |
S2Cu4 (2SCu2-2) | -0.13 eV/atom |
S4Cu6 (2S2Cu3-3) | -0.12 eV/atom |
S4Cu6 (2S2Cu3-4) | -0.11 eV/atom |
S6Cu12 (6SCu2-1) | -0.10 eV/atom |
Cu2S2 (2CuS-1) | -0.10 eV/atom |
Cu2S2 (2CuS-2) | -0.09 eV/atom |
Cu2S2 (2CuS-3) | -0.05 eV/atom |
Cu2S4 (2CuS2-1) | -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 |
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] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 36.78 | 6.24 | 0.00 |
yy | 6.24 | 36.78 | 0.00 |
xy | 0.00 | 0.00 | 39.10 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 30.54 N/m |
Eigenvalue 1 | 39.10 N/m |
Eigenvalue 2 | 43.02 N/m |
cij [e/Å] | xx | yy | xy |
x | -0.00 | -0.00 | -0.00 |
y | 0.00 | 0.00 | 0.00 |
z | 0.00 | 0.00 | -0.00 |
cijclamped [e/Å] | xx | yy | xy |
x | -0.00 | -0.00 | -0.00 |
y | -0.00 | -0.00 | -0.00 |
z | 0.00 | -0.00 | 0.00 |
Key values [eV] | |
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Band gap (PBE) | 0.164 |
Direct band gap (PBE) | 0.164 |
Valence band maximum wrt. vacuum (PBE) | -5.328 |
Conduction band minimum wrt. vacuum (PBE) | -5.164 |
Key values [eV] | |
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Band gap (HSE06) | 1.442 |
Direct band gap (HSE06) | 1.442 |
Valence band maximum wrt. vacuum (HSE06) | -6.694 |
Conduction band minimum wrt. vacuum (HSE06) | -5.252 |
ZSij | ux | uy | uz |
Px | -1.97 | 0.90 | -0.00 |
Py | -0.90 | -1.97 | 0.00 |
Pz | 0.00 | -0.00 | -0.10 |
ZCuij | ux | uy | uz |
Px | 0.99 | -0.60 | 0.43 |
Py | -0.60 | 0.99 | -0.43 |
Pz | 0.07 | -0.07 | 0.05 |
ZCuij | ux | uy | uz |
Px | 0.99 | -0.60 | -0.43 |
Py | -0.60 | 0.99 | 0.43 |
Pz | -0.07 | 0.07 | 0.05 |
ZSij | ux | uy | uz |
Px | -1.97 | -0.90 | -0.00 |
Py | 0.90 | -1.97 | 0.00 |
Pz | 0.00 | -0.00 | -0.10 |
ZCuij | ux | uy | uz |
Px | 0.99 | 0.60 | -0.43 |
Py | 0.60 | 0.99 | -0.43 |
Pz | -0.07 | -0.07 | 0.05 |
ZCuij | ux | uy | uz |
Px | 0.99 | 0.60 | 0.43 |
Py | 0.60 | 0.99 | 0.43 |
Pz | 0.07 | 0.07 | 0.05 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | S | -0.63 |
1 | S | -0.63 |
2 | Cu | 0.31 |
3 | Cu | 0.31 |
4 | Cu | 0.31 |
5 | Cu | 0.31 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 14.400 |
Interband polarizability (y) [Å] | 14.400 |
Interband polarizability (z) [Å] | 0.281 |
Miscellaneous details | |
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Unique ID | 2SCu2-1 |
Number of atoms | 6 |
Number of species | 2 |
Formula | S2Cu4 |
Reduced formula | SCu2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 25.058 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SCu2/S2Cu4-6b1425776f17 |
Old uid | S2Cu4-adf08ccb8a4f |
Space group (bulk in AA-stacking) | P42_12 |
Space group number (bulk in AA-stacking) | 90 |
Point group | 422 |
Inversion symmetry | No |
Layer group number | 54 |
Layer group | p42_12 |
2D Bravais type | Square (tp) |
Thickness [Å] | 2.583 |
Structure origin | Wang23 |
Band gap (PBE) [eV] | 0.164 |
Direct band gap (PBE) [eV] | 0.164 |
gap_dir_nosoc | 0.205 |
Vacuum level [eV] | 2.403 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -5.246 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.328 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -5.164 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.442 |
Direct band gap (HSE06) [eV] | 1.442 |
Fermi level wrt. vacuum (HSE) [eV] | -5.973 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.694 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.252 |
Interband polarizability (x) [Å] | 14.400 |
Interband polarizability (y) [Å] | 14.400 |
Interband polarizability (z) [Å] | 0.281 |
Energy [eV] | -23.824 |
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 |
topology | Not checked |
Energy above convex hull [eV/atom] | 0.012 |
Heat of formation [eV/atom] | -0.161 |