Structure info | |
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Layer group | p1 |
Layer group number | 1 |
Structure origin | Wang23 |
Stability | |
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Energy above convex hull [eV/atom] | 0.068 |
Heat of formation [eV/atom] | -0.105 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.627 |
Band gap (HSE06) [eV] | 1.597 |
Symmetries | |
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2D Bravais type | Oblique (mp) |
Layer group number | 1 |
Layer group | p1 |
Space group number (bulk in AA-stacking) | 1 |
Space group (bulk in AA-stacking) | P1 |
Point group | 1 |
Inversion symmetry | No |
Structure data | |
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Formula | S6Cu12 |
Stoichiometry | AB2 |
Number of atoms | 18 |
Unit cell area [Å2] | 38.325 |
Thickness [Å] | 5.992 |
S6Cu12 (6SCu2-1) | |
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Heat of formation [eV/atom] | -0.10 |
Energy above convex hull [eV/atom] | 0.07 |
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 | 41.12 | 8.95 | 0.28 |
yy | 10.73 | 34.25 | -2.57 |
xy | -0.12 | -1.93 | 36.14 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 26.93 N/m |
Eigenvalue 1 | 36.39 N/m |
Eigenvalue 2 | 48.19 N/m |
cij [e/Å] | xx | yy | xy |
x | -0.04 | -0.08 | -0.07 |
y | 0.01 | -0.01 | -0.00 |
z | 0.02 | 0.02 | 0.00 |
cijclamped [e/Å] | xx | yy | xy |
x | 0.09 | -0.05 | -0.02 |
y | -0.05 | 0.03 | -0.06 |
z | -0.00 | 0.00 | -0.00 |
Key values [eV] | |
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Band gap (PBE) | 0.627 |
Direct band gap (PBE) | 0.950 |
Valence band maximum wrt. vacuum (PBE) | -4.895 |
Conduction band minimum wrt. vacuum (PBE) | -4.268 |
Key values [eV] | |
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Band gap (HSE06) | 1.597 |
Direct band gap (HSE06) | 1.987 |
Valence band maximum wrt. vacuum (HSE06) | -6.140 |
Conduction band minimum wrt. vacuum (HSE06) | -4.543 |
ZSij | ux | uy | uz |
Px | -1.82 | 0.74 | -0.01 |
Py | 0.53 | -1.72 | -0.13 |
Pz | 0.00 | 0.00 | -0.17 |
ZSij | ux | uy | uz |
Px | -2.06 | 0.01 | -0.36 |
Py | -0.12 | -1.62 | 0.34 |
Pz | -0.00 | 0.02 | -0.16 |
ZSij | ux | uy | uz |
Px | -2.03 | 0.13 | 0.53 |
Py | 0.45 | -1.39 | -0.20 |
Pz | -0.01 | -0.04 | -0.27 |
ZCuij | ux | uy | uz |
Px | 0.81 | -0.23 | -0.09 |
Py | -0.06 | 1.02 | 0.17 |
Pz | 0.02 | -0.00 | 0.14 |
ZCuij | ux | uy | uz |
Px | 0.95 | 0.23 | -0.32 |
Py | 0.05 | 1.04 | 0.34 |
Pz | -0.02 | 0.02 | 0.13 |
ZCuij | ux | uy | uz |
Px | 0.97 | 0.04 | 0.21 |
Py | -0.28 | 0.74 | -0.61 |
Pz | 0.02 | -0.06 | 0.05 |
ZCuij | ux | uy | uz |
Px | 0.76 | -0.46 | 0.35 |
Py | 0.02 | 1.21 | 0.02 |
Pz | 0.04 | -0.03 | 0.09 |
ZCuij | ux | uy | uz |
Px | 0.64 | -0.18 | 0.08 |
Py | -0.36 | 0.41 | -0.03 |
Pz | 0.03 | -0.00 | 0.09 |
ZCuij | ux | uy | uz |
Px | 0.96 | 0.01 | -0.07 |
Py | -0.06 | 0.66 | -0.18 |
Pz | 0.02 | -0.02 | 0.14 |
ZSij | ux | uy | uz |
Px | -1.37 | 0.26 | 0.00 |
Py | 0.18 | -1.47 | -0.42 |
Pz | -0.05 | -0.00 | -0.24 |
ZSij | ux | uy | uz |
Px | -1.46 | 0.49 | -0.41 |
Py | 0.21 | -1.49 | -0.07 |
Pz | -0.01 | -0.00 | -0.15 |
ZSij | ux | uy | uz |
Px | -1.67 | 0.40 | 0.37 |
Py | 0.33 | -1.80 | -0.37 |
Pz | 0.02 | -0.02 | -0.15 |
ZCuij | ux | uy | uz |
Px | 0.99 | -0.31 | -0.50 |
Py | -0.07 | 0.96 | 0.40 |
Pz | -0.03 | 0.05 | 0.05 |
ZCuij | ux | uy | uz |
Px | 0.70 | -0.17 | 0.15 |
Py | -0.27 | 0.34 | -0.05 |
Pz | 0.00 | -0.00 | 0.11 |
ZCuij | ux | uy | uz |
Px | 1.09 | -0.37 | 0.61 |
Py | 0.03 | 1.05 | 0.07 |
Pz | 0.04 | 0.02 | 0.09 |
ZCuij | ux | uy | uz |
Px | 1.04 | -0.04 | -0.31 |
Py | -0.12 | 0.89 | 0.35 |
Pz | -0.02 | 0.05 | 0.06 |
ZCuij | ux | uy | uz |
Px | 0.64 | -0.40 | 0.17 |
Py | -0.42 | 0.20 | 0.13 |
Pz | -0.00 | -0.02 | 0.12 |
ZCuij | ux | uy | uz |
Px | 0.87 | -0.18 | -0.40 |
Py | -0.04 | 0.98 | 0.22 |
Pz | -0.05 | 0.04 | 0.07 |
Miscellaneous details | |
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Unique ID | 6SCu2-1 |
Number of atoms | 18 |
Number of species | 2 |
Formula | S6Cu12 |
Reduced formula | SCu2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 38.325 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SCu2/S6Cu12-84b014587f13 |
Old uid | S6Cu12-718cd24d9d45 |
Space group (bulk in AA-stacking) | P1 |
Space group number (bulk in AA-stacking) | 1 |
Point group | 1 |
Inversion symmetry | No |
Layer group number | 1 |
Layer group | p1 |
2D Bravais type | Oblique (mp) |
Thickness [Å] | 5.992 |
Structure origin | Wang23 |
Band gap (PBE) [eV] | 0.627 |
Direct band gap (PBE) [eV] | 0.950 |
Miscellaneous details | |
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gap_dir_nosoc | 0.984 |
Vacuum level [eV] | 3.881 |
Fermi level wrt. vacuum (PBE) [eV] | -4.582 |
Valence band maximum wrt. vacuum (PBE) [eV] | -4.895 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.268 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.597 |
Direct band gap (HSE06) [eV] | 1.987 |
Fermi level wrt. vacuum (HSE) [eV] | -5.342 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.140 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.543 |
Energy [eV] | -70.469 |
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] | 0.068 |
Heat of formation [eV/atom] | -0.105 |