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Structure info
Layer group p2/m11
Layer group number 14
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.127
Heat of formation [eV/atom] -0.086
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.624
Band gap (HSE06) [eV] 1.311
Band gap (G₀W₀) [eV] 1.584
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.350 0.000 0.000 Yes
2 -0.000 5.415 0.000 Yes
3 -0.000 0.000 17.359 No
Lengths [Å] 3.350 5.415 17.359
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 14
Layer group p2/m11
Space group number (bulk in AA-stacking) 10
Space group (bulk in AA-stacking) P2/m
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Cu2S2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 18.144
Thickness [Å] 2.357

Cu2S2 (2CuS-2)
Heat of formation [eV/atom] -0.09
Energy above convex hull [eV/atom] 0.13
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

AB/2CuS/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ 0.72 -2.50 -0.00
X -2.28 -0.01 -0.00
S -2.76 1.07 -0.00
Y 3.80 1.03 -0.00
kVBM 3.80 1.03 -0.00
xx yy xy
Band gap [eV] -2.91 -0.47 0.00
DCB [eV] xx yy xy
Γ -4.50 0.97 -0.00
X -1.21 -0.16 -0.00
S -0.45 0.98 -0.00
Y -5.09 0.50 -0.00
kCBM 0.90 0.56 -0.00

Cij (N/m) xx yy xy
xx 43.28 2.91 -0.00
yy 3.28 8.10 -0.00
xy 0.00 0.00 4.66
Stiffness tensor eigenvalues
Eigenvalue 0 4.66 N/m
Eigenvalue 1 7.83 N/m
Eigenvalue 2 43.55 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]
Band gap (PBE) 0.624
Direct band gap (PBE) 1.082
Valence band maximum wrt. vacuum (PBE) -5.896
Conduction band minimum wrt. vacuum (PBE) -5.273
DOS BZ

Key values [eV]
Band gap (HSE06) 1.311
Direct band gap (HSE06) 1.803
Valence band maximum wrt. vacuum (HSE06) -6.783
Conduction band minimum wrt. vacuum (HSE06) -5.472

Key values [eV]
Band gap (G₀W₀) 1.584
Direct band gap (G₀W₀) 2.009
Valence band maximum wrt. vacuum (G₀W₀) -6.536
Conduction band minimum wrt. vacuum (G₀W₀) -4.952

VBM
Property (VBM) Value
Min eff. mass 1.06 m0
Max eff. mass 5.51 m0
DOS eff. mass 2.37 m0
Crystal coordinates [0.000, 0.500]
Warping parameter -0.002
Barrier height > 9.1 meV
Distance to barrier > 0.0187 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.37 m0
Max eff. mass 1.59 m0
DOS eff. mass 0.81 m0
Crystal coordinates [0.264, 0.000]
Warping parameter 0.003
Barrier height > 28.9 meV
Distance to barrier > 0.0188 Å-1

ZCuij ux uy uz
Px 0.26 0.00 0.00
Py 0.00 -0.28 -0.33
Pz 0.00 0.08 0.07
ZCuij ux uy uz
Px 2.65 -0.00 -0.00
Py 0.00 0.13 -0.14
Pz 0.00 -0.04 0.01
ZSij ux uy uz
Px -1.45 0.00 -0.00
Py 0.00 0.08 0.23
Pz -0.00 -0.02 -0.04
ZSij ux uy uz
Px -1.45 -0.00 0.00
Py -0.00 0.08 0.23
Pz 0.00 -0.02 -0.04

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.41
1 S -0.50
2 Cu 0.59
3 S -0.50

AB/2CuS/2/rpa-pol-x.png AB/2CuS/2/rpa-pol-z.png
AB/2CuS/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 6.341
Interband polarizability (y) [Å] 2.874
Interband polarizability (z) [Å] 0.292
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB/2CuS/2/ir-pol-x.png AB/2CuS/2/ir-pol-z.png
AB/2CuS/2/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.40
Phonons only (y) 0.02
Phonons only (z) 0.00
Total (phonons + electrons) (x) 6.74
Total (phonons + electrons) (y) 2.89
Total (phonons + electrons) (z) 0.29

AB/2CuS/2/absx.png
Exciton binding energy (BSE) [eV] 0.95
AB/2CuS/2/absz.png

AB/2CuS/2/shg1.png AB/2CuS/2/shg3.png AB/2CuS/2/shg5.png AB/2CuS/2/shg7.png AB/2CuS/2/shg9.png AB/2CuS/2/shg11.png
AB/2CuS/2/shg2.png AB/2CuS/2/shg4.png AB/2CuS/2/shg6.png AB/2CuS/2/shg8.png AB/2CuS/2/shg10.png
Element Relations
xxy xxy=xyx
xxz xxz=xzx
yxx
yyy
yyz yyz=yzy
yzz
Others 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=zxy=zxz=zyx= zzx
zxx
zyy
zyz zyz=zzy
zzz

AB/2CuS/2/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0.3 3
Mode 2 86. 1
Mode 3 100. 1
Mode 4 146.9 1
Mode 5 263.4 1
Mode 6 296.2 1
Mode 7 319.1 1
Mode 8 375.4 1
Mode 9 379.3 1
Mode 10 420.4 1

Miscellaneous details
Unique ID 2CuS-2
Number of atoms 4
Number of species 2
Formula Cu2S2
Reduced formula CuS
Stoichiometry AB
Unit cell area [Å2] 18.144
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/CuS/Cu2S2-ed5f6e977271
Old uid Cu2S2-ed5f6e977271
Space group (bulk in AA-stacking) P2/m
Space group number (bulk in AA-stacking) 10
Point group 2/m
Inversion symmetry Yes
Layer group number 14
Layer group p2/m11
2D Bravais type Rectangular (op)
Thickness [Å] 2.357
Structure origin original03-18
Band gap (PBE) [eV] 0.624
Direct band gap (PBE) [eV] 1.082
gap_dir_nosoc 1.087
Vacuum level [eV] 2.386
Fermi level wrt. vacuum (PBE) [eV] -5.584
Valence band maximum wrt. vacuum (PBE) [eV] -5.896
Conduction band minimum wrt. vacuum (PBE) [eV] -5.273
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.311
Miscellaneous details
Direct band gap (HSE06) [eV] 1.803
Fermi level wrt. vacuum (HSE) [eV] -6.128
Valence band maximum wrt. vacuum (HSE06) [eV] -6.783
Conduction band minimum wrt. vacuum (HSE06) [eV] -5.472
Band gap (G₀W₀) [eV] 1.584
Direct band gap (G₀W₀) [eV] 2.009
Fermi level wrt. vacuum (G₀W₀) [eV] -5.744
Valence band maximum wrt. vacuum (G₀W₀) [eV] -6.536
Conduction band minimum wrt. vacuum (G₀W₀) [eV] -4.952
E_B 0.949
Interband polarizability (x) [Å] 6.341
Interband polarizability (y) [Å] 2.874
Interband polarizability (z) [Å] 0.292
Static polarizability (phonons) (x) [Å] 0.402
Static polarizability (phonons + electrons) (x) [Å] 6.742
Static polarizability (phonons) (y) [Å] 0.019
Static polarizability (phonons + electrons) (y) [Å] 2.893
Static polarizability (phonons) (z) [Å] 0.001
Static polarizability (phonons + electrons) (z) [Å] 0.293
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -15.851
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] 0.127
Heat of formation [eV/atom] -0.086