Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.301
Heat of formation [eV/atom] 0.160
Dynamically stable Yes
Basic properties
Magnetic Yes
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.739 -0.000 0.000 Yes
2 -1.870 3.238 0.000 Yes
3 -0.000 0.000 17.153 No
Lengths [Å] 3.739 3.739 17.153
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula CuS2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 12.107
Thickness [Å] 2.148

CuS2 (1CuS2-1)
Heat of formation [eV/atom] 0.16
Energy above convex hull [eV/atom] 0.30
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

AB2/1CuS2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 45.49 23.49 0.00
yy 23.27 45.43 -0.01
xy 0.00 0.00 21.70
Stiffness tensor eigenvalues
Eigenvalue 0 21.70 N/m
Eigenvalue 1 22.08 N/m
Eigenvalue 2 68.84 N/m

Property Value
Total magnetic moment [μB] 0.836
Magnetic anisotropy energy, xz [meV/unit cell] 0.202
Magnetic anisotropy energy, yz [meV/unit cell] 0.202
Heisenberg model Value
Nearest neighbor exchange coupling [meV] 24.707
Single-ion anisotropy (out-of-plane) [meV] 0.000
Anisotropic exchange (out-of-plane) [meV] -0.246
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 6
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Cu 0.231 0.020
1 S 0.191 0.000
2 S 0.191 0.000
Property Value
Half-metal gap (PBE) [eV] 0.938
halfmetal_gap_dir 1.061

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.427
DOS BZ

AB2/1CuS2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.64
1 S -0.29
2 S -0.35

AB2/1CuS2/1/rpa-pol-x.png AB2/1CuS2/1/rpa-pol-z.png
AB2/1CuS2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 5.720
Interband polarizability (y) [Å] 5.720
Interband polarizability (z) [Å] 0.310
Plasma frequency (x) [eV Å0.5] 2.888
Plasma frequency (y) [eV Å0.5] 2.888

Miscellaneous details
Unique ID 1CuS2-1
Number of atoms 3
Number of species 2
Formula CuS2
Reduced formula CuS2
Stoichiometry AB2
Unit cell area [Å2] 12.107
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuS2/CuS2-b31bc1ae1801
Old uid CuS2-b31bc1ae1801
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 2.148
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 2.672
Fermi level wrt. vacuum (PBE) [eV] -4.427
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 5.720
Interband polarizability (y) [Å] 5.720
Interband polarizability (z) [Å] 0.310
Plasma frequency (x) [eV Å0.5] 2.888
Plasma frequency (y) [eV Å0.5] 2.888
Energy [eV] -11.352
Magnetic Yes
Total magnetic moment [μB] 0.836
Spin axis y
Magnetic anisotropy energy, xz [meV/unit cell] 0.202
Magnetic anisotropy energy, yz [meV/unit cell] 0.202
Nearest neighbor exchange coupling [meV] 24.707
Anisotropic exchange (out-of-plane) [meV] -0.246
Single-ion anisotropy (out-of-plane) [meV] 0.000
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 6
Half-metal gap (PBE) [eV] 0.938
halfmetal_gap_dir 1.061
Energy above convex hull [eV/atom] 0.301
Heat of formation [eV/atom] 0.160