Overview: CuS₂

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

Repeat: 1234   Download: 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

Crystal structure

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

Stability

Convex hull

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

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

Basic magnetic properties

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
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

Half-metal gap (PBE) [eV]	0.938
Direct Half-metal gap (PBE) [eV]	1.061

Electronic bands

Band structure and DOS

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

Fermi surface

Electronic properties

Bader charges

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

Optical properties

Optical polarizability

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

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
Direct Half-metal gap (PBE) [eV]	1.061
Energy above convex hull [eV/atom]	0.301
Heat of formation [eV/atom]	0.160