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Structure info
Layer group p2_122
Layer group number 20
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.130
Dynamically stable No
Basic properties
Magnetic No
Out-of-plane dipole [e Å/unit cell] 0.000
Band gap (PBE) [eV] 0.854
Band gap (HSE) [eV] 1.818
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.868 -0.000 0.000 Yes
2 0.000 7.708 0.000 Yes
3 0.000 0.000 18.170 No
Lengths [Å] 4.868 7.708 18.170
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 20
Layer group p2_122
Space group number (bulk in AA-stacking) 17
Space group (bulk in AA-stacking) P222_1
Point group 222
Inversion symmetry No
Structure data
Formula I2Cu2S4
Stoichiometry ABC2
Number of atoms 8
Unit cell area [Å2] 37.521
Thickness [Å] 3.556

Cu2I2S4 (2CuIS2-1)
Heat of formation [eV/atom] -0.13
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
Cu6S4 (2S2Cu3-1) -0.21 eV/atom
Cu6S4 (2S2Cu3-2) -0.21 eV/atom
I2Cu2 (2CuI-1) -0.17 eV/atom
Cu4S2 (2SCu2-1) -0.16 eV/atom
I2Cu2 (2CuI-2) -0.16 eV/atom
I3Cu3 (3CuI-1) -0.15 eV/atom
I5Cu5 (5CuI-1) -0.14 eV/atom
I6Cu6 (6CuI-1) -0.14 eV/atom
I4Cu4 (4CuI-1) -0.13 eV/atom
I2Cu2S4, (2CuIS2-1) -0.13 eV/atom
Cu4S2 (2SCu2-2) -0.13 eV/atom
I2Cu (1CuI2-1) -0.13 eV/atom
Cu6S4 (2S2Cu3-3) -0.12 eV/atom
I3Cu2 (1Cu2I3-1) -0.12 eV/atom
I6Cu4 (2Cu2I3-1) -0.12 eV/atom
Cu6S4 (2S2Cu3-4) -0.11 eV/atom
I4Cu4S4 (4CuIS-1) -0.11 eV/atom
I6Cu3 (3CuI2-1) -0.11 eV/atom
Cu12S6 (6SCu2-1) -0.10 eV/atom
I11Cu9 (1Cu9I11-1) -0.10 eV/atom
I6Cu6 (6CuI-2) -0.10 eV/atom
Cu2S2 (2CuS-1) -0.10 eV/atom
I3Cu3 (3CuI-2) -0.10 eV/atom
I6Cu6 (6CuI-3) -0.10 eV/atom
I3Cu3 (3CuI-3) -0.10 eV/atom
I3Cu3 (3CuI-4) -0.09 eV/atom
I4Cu2 (2CuI2-1) -0.09 eV/atom
I5Cu3 (1Cu3I5-1) -0.09 eV/atom
Cu2S2 (2CuS-2) -0.09 eV/atom
I4Cu4 (4CuI-2) -0.09 eV/atom
ICu (1CuI-1) -0.08 eV/atom
I8Cu4 (4CuI2-1) -0.08 eV/atom
I8Cu4 (4CuI2-2) -0.08 eV/atom
I4Cu3 (1Cu3I4-1) -0.07 eV/atom
I4Cu2 (2CuI2-2) -0.06 eV/atom
I6Cu4 (2Cu2I3-2) -0.05 eV/atom
I2Cu (1CuI2-2) -0.05 eV/atom
Cu2S2 (2CuS-3) -0.05 eV/atom
Cu2S4 (2CuS2-1) -0.03 eV/atom
I5Cu2 (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
I2Cu2S2 (2CuIS-1) 0.05 eV/atom
I6Cu2 (2CuI3-1) 0.05 eV/atom
I2Cu (1CuI2-3) 0.09 eV/atom
I6Cu2 (2CuI3-2) 0.10 eV/atom
Cu2S (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
ICu -0.16 eV/atom
Cu2S4 -0.12 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom
S48 0.00 eV/atom

materials/ABC2/2CuIS2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.58

Cij (N/m) xx yy xy
xx 15.57 3.88 -0.01
yy 3.58 21.02 -0.00
xy 0.01 0.00 22.85
Stiffness tensor eigenvalues
Eigenvalue 0 13.68 N/m
Eigenvalue 1 22.85 N/m
Eigenvalue 2 22.91 N/m

Properties [eV]
Band gap 0.854
Direct band gap 0.863
VBM wrt. vacuum -5.691
CBM wrt. vacuum -4.837
Vacuum level shift 0.002
DOS BZ

Properties [eV]
Band gap 1.818
Direct band gap 1.908
VBM wrt. vacuum -6.870
CBM wrt. vacuum -5.053

VBM
Property (VBM) Value
Min eff. mass 0.76 m0
Max eff. mass 3.31 m0
DOS eff. mass 1.59 m0
Crystal coordinates [0.061, 0.500]
Warping parameter -0.001
Barrier height > 5.5 meV
Distance to barrier > 0.0128 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.83 m0
Max eff. mass 2.23 m0
DOS eff. mass 1.35 m0
Crystal coordinates [0.009, 0.500]
Warping parameter 0.007
Barrier height > 12.9 meV
Distance to barrier > 0.0128 Å-1

Atom No. Chemical symbol Charges [|e|]
0 I -0.37
1 I -0.37
2 S -0.04
3 S -0.04
4 S -0.04
5 S -0.04
6 Cu 0.46
7 Cu 0.46

materials/ABC2/2CuIS2/1/rpa-pol-x.png materials/ABC2/2CuIS2/1/rpa-pol-z.png
materials/ABC2/2CuIS2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 3.408
Interband polarizability (y) [Å] 3.550
Interband polarizability (z) [Å] 0.354
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

Miscellaneous details
Unique ID 2CuIS2-1
Number of atoms 8
Number of species 3
Formula I2Cu2S4
Reduced formula ICuS2
Stoichiometry ABC2
Unit cell area [Å2] 37.521
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/ABC2/CuIS2/Cu2I2S4-f8587bc84f8a
Old uid Cu2I2S4-f8587bc84f8a
Space group (bulk in AA-stacking) P222_1
Space group number (bulk in AA-stacking) 17
Point group 222
Inversion symmetry No
Layer group number 20
Layer group p2_122
2D Bravais type Rectangular (op)
Thickness [Å] 3.556
Structure origin original03-18
Band gap [eV] 0.854
Direct band gap [eV] 0.863
gap_dir_nosoc 0.921
Vacuum level [eV] 2.795
Fermi level wrt. vacuum [eV] -5.264
VBM wrt. vacuum [eV] -5.691
CBM wrt. vacuum [eV] -4.837
Vacuum level shift [eV] 0.002
Miscellaneous details
Out-of-plane dipole [e Å/unit cell] 0.000
minhessianeig -0.577
Dynamically stable No
Band gap [eV] 1.818
Direct band gap [eV] 1.908
Fermi level wrt. vacuum [eV] -5.924
VBM wrt. vacuum [eV] -6.870
CBM wrt. vacuum [eV] -5.053
Interband polarizability (x) [Å] 3.408
Interband polarizability (y) [Å] 3.550
Interband polarizability (z) [Å] 0.354
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -27.658
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] 0.000
Heat of formation [eV/atom] -0.130
Magnetic + U No
magmom_u 0.000
spin_axis_u z
dE_zx_u 0.000
dE_zy_u 0.000