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Structure info
Layer group p2_1/b11
Layer group number 17
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.038
Heat of formation [eV/atom] -0.110
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.568
Band gap (HSE06) [eV] 1.158
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.390 0.000 0.000 Yes
2 0.000 6.695 0.000 Yes
3 0.000 0.000 34.552 No
Lengths [Å] 6.390 6.695 34.552
Angles [°] 90.000 90.000 89.999

Symmetries
2D Bravais type Rectangular (op)
Layer group number 17
Layer group p2_1/b11
Space group number (bulk in AA-stacking) 14
Space group (bulk in AA-stacking) P2_1/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Cu4I4S4
Stoichiometry ABC
Number of atoms 12
Unit cell area [Å2] 42.781
Thickness [Å] 4.743

Cu4I4S4 (4CuIS-1)
Heat of formation [eV/atom] -0.11
Energy above convex hull [eV/atom] 0.04
Monolayers from C2DB
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
Bulk crystals from OQMD123
Cu6S6 -0.21 eV/atom
CuI -0.16 eV/atom
Cu2S4 -0.12 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom
S48 0.00 eV/atom

ABC/4CuIS/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -1.66 -1.37 0.00
X -0.25 -1.05 -0.00
S -0.56 -0.34 -0.00
Y -0.57 -0.74 0.00
kVBM -1.66 -1.37 0.00
xx yy xy
Band gap [eV] 0.82 -0.35 0.00
DCB [eV] xx yy xy
Γ -0.90 -1.31 0.00
X -1.08 -1.82 -0.00
S -0.61 -0.74 -0.00
Y -0.78 -1.69 -0.00
kCBM -0.83 -1.73 0.00

Cij (N/m) xx yy xy
xx 27.48 7.44 0.00
yy 7.41 29.44 -0.00
xy 0.00 -0.00 27.16
Stiffness tensor eigenvalues
Eigenvalue 0 20.97 N/m
Eigenvalue 1 27.16 N/m
Eigenvalue 2 35.95 N/m

Key values [eV]
Band gap (PBE) 0.568
Direct band gap (PBE) 0.626
Valence band maximum wrt. vacuum (PBE) -5.993
Conduction band minimum wrt. vacuum (PBE) -5.425
DOS BZ

Key values [eV]
Band gap (HSE06) 1.158
Direct band gap (HSE06) 1.193
Valence band maximum wrt. vacuum (HSE06) -6.937
Conduction band minimum wrt. vacuum (HSE06) -5.779

VBM
Property (VBM) Value
Min eff. mass 1.07 m0
Max eff. mass 13.92 m0
DOS eff. mass 3.92 m0
Crystal coordinates [0.000, 0.057]
Warping parameter -0.016
Barrier height > 0.2 meV
Distance to barrier > 0.0098 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.53 m0
Max eff. mass 3.23 m0
DOS eff. mass 1.31 m0
Crystal coordinates [-0.000, 0.426]
Warping parameter 0.012
Barrier height > 4.8 meV
Distance to barrier > 0.00997 Å-1

ZSij ux uy uz
Px 0.61 1.34 1.18
Py 0.98 0.61 -0.35
Pz 0.08 -0.01 0.05
ZSij ux uy uz
Px 0.61 1.34 1.18
Py 0.98 0.61 -0.35
Pz 0.08 -0.01 0.05
ZCuij ux uy uz
Px 0.91 -1.41 -1.13
Py -0.84 0.49 0.03
Pz -0.02 0.01 0.11
ZCuij ux uy uz
Px 0.91 -1.41 -1.13
Py -0.84 0.49 0.03
Pz -0.02 0.01 0.11
ZIij ux uy uz
Px -1.52 0.40 -0.05
Py -0.22 -1.10 -0.39
Pz -0.06 0.04 -0.16
ZIij ux uy uz
Px -1.52 0.40 -0.05
Py -0.22 -1.10 -0.39
Pz -0.06 0.04 -0.16
ZSij ux uy uz
Px 0.61 -1.34 1.18
Py -0.98 0.61 0.35
Pz 0.08 0.01 0.05
ZSij ux uy uz
Px 0.61 -1.34 1.18
Py -0.98 0.61 0.35
Pz 0.08 0.01 0.05
ZCuij ux uy uz
Px 0.91 1.41 -1.13
Py 0.84 0.49 -0.03
Pz -0.02 -0.01 0.11
ZCuij ux uy uz
Px 0.91 1.41 -1.13
Py 0.84 0.49 -0.03
Pz -0.02 -0.01 0.11
ZIij ux uy uz
Px -1.52 -0.40 -0.05
Py 0.22 -1.10 0.39
Pz -0.06 -0.04 -0.16
ZIij ux uy uz
Px -1.52 -0.40 -0.05
Py 0.22 -1.10 0.39
Pz -0.06 -0.04 -0.16

Atom No. Chemical symbol Charges [|e|]
0 S -0.27
1 S -0.27
2 S -0.27
3 S -0.27
4 Cu 0.55
5 Cu 0.55
6 Cu 0.55
7 Cu 0.55
8 I -0.28
9 I -0.28
10 I -0.28
11 I -0.28

Miscellaneous details
Unique ID 4CuIS-1
Number of atoms 12
Number of species 3
Formula Cu4I4S4
Reduced formula CuIS
Stoichiometry ABC
Unit cell area [Å2] 42.781
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC/CuIS/Cu4I4S4-30bdc98a7b4c
Old uid Cu4I4S4-1ca2a61e8ebb
Space group (bulk in AA-stacking) P2_1/c
Space group number (bulk in AA-stacking) 14
Point group 2/m
Inversion symmetry Yes
Layer group number 17
Layer group p2_1/b11
2D Bravais type Rectangular (op)
Thickness [Å] 4.743
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 0.568
Direct band gap (PBE) [eV] 0.626
Miscellaneous details
gap_dir_nosoc 0.718
Vacuum level [eV] 1.998
Fermi level wrt. vacuum (PBE) [eV] -5.709
Valence band maximum wrt. vacuum (PBE) [eV] -5.993
Conduction band minimum wrt. vacuum (PBE) [eV] -5.425
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.158
Direct band gap (HSE06) [eV] 1.193
Fermi level wrt. vacuum (HSE) [eV] -6.358
Valence band maximum wrt. vacuum (HSE06) [eV] -6.937
Conduction band minimum wrt. vacuum (HSE06) [eV] -5.779
Energy [eV] -38.248
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] 0.038
Heat of formation [eV/atom] -0.110