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Structure info
Layer group p1
Layer group number 1
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.068
Heat of formation [eV/atom] -0.105
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.627
Band gap (HSE06) [eV] 1.597
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.627 -0.471 0.000 Yes
2 -2.655 5.972 0.000 Yes
3 -0.000 0.000 20.983 No
Lengths [Å] 6.644 6.535 20.983
Angles [°] 90.000 90.000 118.036

Symmetries
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
Formula S6Cu12
Stoichiometry AB2
Number of atoms 18
Unit cell area [Å2] 38.325
Thickness [Å] 5.992

S6Cu12 (6SCu2-1)
Heat of formation [eV/atom] -0.10
Energy above convex hull [eV/atom] 0.07
Monolayers from C2DB
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
Bulk crystals from OQMD123
Cu6S6 -0.21 eV/atom
Cu2S4 -0.12 eV/atom
Cu 0.00 eV/atom
S48 0.00 eV/atom

AB2/6SCu2/1/phonon_bs.png
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]
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
DOS BZ

Key values [eV]
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
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
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