6SCu2-1

Overview: S₆Cu₁₂ Crystal structure
Stability

Linear deformations

Electronic bands

Electronic properties

Structure info
Layer group	p1
Layer group number	1
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.068
Heat of formation [eV/atom]	-0.105
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.627
Band gap (HSE06) [eV]	1.597

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.627	-0.471	0.000	Yes
2	-2.655	5.972	0.000	Yes
3	-0.000	0.000	20.983	No

Lengths [Å]	6.644	6.535	20.983
Angles [°]	90.000	90.000	118.036

Symmetries
2D Bravais type	Oblique (mp)
Layer group number	1
Layer group	p1
Space group number (bulk in AA-stacking)	1
Space group (bulk in AA-stacking)	P1
Point group	1
Inversion symmetry	No

Structure data
Formula	Cu₁₂S₆
Stoichiometry	AB₂
Number of atoms	18
Unit cell area [Å²]	38.325
Thickness [Å]	5.992

S₆Cu₁₂ (6SCu2-1)
Heat of formation [eV/atom]	-0.10
Energy above convex hull [eV/atom]	0.07

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

Minimum eigenvalue of Hessian [eV/Å²]	-0.00

C_ij (N/m)	xx	yy	xy
xx	41.12	8.95	0.28
yy	10.73	34.25	-2.57
xy	-0.12	-1.93	36.14

Stiffness tensor eigenvalues
Eigenvalue 0	26.93 N/m
Eigenvalue 1	36.39 N/m
Eigenvalue 2	48.19 N/m

c_ij [e/Å]	xx	yy	xy
x	-0.04	-0.08	-0.07
y	0.01	-0.01	-0.00
z	0.02	0.02	0.00

c_ij^clamped [e/Å]	xx	yy	xy
x	0.09	-0.05	-0.02
y	-0.05	0.03	-0.06
z	-0.00	0.00	-0.00

Key values [eV]
Band gap (PBE)	0.627
Direct band gap (PBE)	0.950
Valence band maximum wrt. vacuum (PBE)	-4.895
Conduction band minimum wrt. vacuum (PBE)	-4.268

Key values [eV]
Band gap (HSE06)	1.597
Direct band gap (HSE06)	1.987
Valence band maximum wrt. vacuum (HSE06)	-6.140
Conduction band minimum wrt. vacuum (HSE06)	-4.543

Z^S_ij	u_x	u_y	u_z
P_x	-1.82	0.74	-0.01
P_y	0.53	-1.72	-0.13
P_z	0.00	0.00	-0.17

Z^S_ij	u_x	u_y	u_z
P_x	-2.06	0.01	-0.36
P_y	-0.12	-1.62	0.34
P_z	-0.00	0.02	-0.16

Z^S_ij	u_x	u_y	u_z
P_x	-2.03	0.13	0.53
P_y	0.45	-1.39	-0.20
P_z	-0.01	-0.04	-0.27

Z^Cu_ij	u_x	u_y	u_z
P_x	0.81	-0.23	-0.09
P_y	-0.06	1.02	0.17
P_z	0.02	-0.00	0.14

Z^Cu_ij	u_x	u_y	u_z
P_x	0.95	0.23	-0.32
P_y	0.05	1.04	0.34
P_z	-0.02	0.02	0.13

Z^Cu_ij	u_x	u_y	u_z
P_x	0.97	0.04	0.21
P_y	-0.28	0.74	-0.61
P_z	0.02	-0.06	0.05

Z^Cu_ij	u_x	u_y	u_z
P_x	0.76	-0.46	0.35
P_y	0.02	1.21	0.02
P_z	0.04	-0.03	0.09

Z^Cu_ij	u_x	u_y	u_z
P_x	0.64	-0.18	0.08
P_y	-0.36	0.41	-0.03
P_z	0.03	-0.00	0.09

Z^Cu_ij	u_x	u_y	u_z
P_x	0.96	0.01	-0.07
P_y	-0.06	0.66	-0.18
P_z	0.02	-0.02	0.14

Z^S_ij	u_x	u_y	u_z
P_x	-1.37	0.26	0.00
P_y	0.18	-1.47	-0.42
P_z	-0.05	-0.00	-0.24

Z^S_ij	u_x	u_y	u_z
P_x	-1.46	0.49	-0.41
P_y	0.21	-1.49	-0.07
P_z	-0.01	-0.00	-0.15

Z^S_ij	u_x	u_y	u_z
P_x	-1.67	0.40	0.37
P_y	0.33	-1.80	-0.37
P_z	0.02	-0.02	-0.15

Z^Cu_ij	u_x	u_y	u_z
P_x	0.99	-0.31	-0.50
P_y	-0.07	0.96	0.40
P_z	-0.03	0.05	0.05

Z^Cu_ij	u_x	u_y	u_z
P_x	0.70	-0.17	0.15
P_y	-0.27	0.34	-0.05
P_z	0.00	-0.00	0.11

Z^Cu_ij	u_x	u_y	u_z
P_x	1.09	-0.37	0.61
P_y	0.03	1.05	0.07
P_z	0.04	0.02	0.09

Z^Cu_ij	u_x	u_y	u_z
P_x	1.04	-0.04	-0.31
P_y	-0.12	0.89	0.35
P_z	-0.02	0.05	0.06

Z^Cu_ij	u_x	u_y	u_z
P_x	0.64	-0.40	0.17
P_y	-0.42	0.20	0.13
P_z	-0.00	-0.02	0.12

Z^Cu_ij	u_x	u_y	u_z
P_x	0.87	-0.18	-0.40
P_y	-0.04	0.98	0.22
P_z	-0.05	0.04	0.07

Miscellaneous details
Unique ID	6SCu2-1
Number of atoms	18
Number of species	2
Formula	Cu₁₂S₆
Reduced formula	Cu₂S
Stoichiometry	AB₂
Unit cell area [Å²]	38.325
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SCu2/S6Cu12-84b014587f13
Old uid	S6Cu12-718cd24d9d45
Space group (bulk in AA-stacking)	P1
Space group number (bulk in AA-stacking)	1
Point group	1
Inversion symmetry	No
Layer group number	1
Layer group	p1
2D Bravais type	Oblique (mp)
Thickness [Å]	5.992
Structure origin	Wang23
Band gap (PBE) [eV]	0.627
Direct band gap (PBE) [eV]	0.950

Miscellaneous details
gap_dir_nosoc	0.984
Vacuum level [eV]	3.881
Fermi level wrt. vacuum (PBE) [eV]	-4.582
Valence band maximum wrt. vacuum (PBE) [eV]	-4.895
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.268
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.597
Direct band gap (HSE06) [eV]	1.987
Fermi level wrt. vacuum (HSE) [eV]	-5.342
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.140
Conduction band minimum wrt. vacuum (HSE06) [eV]	-4.543
Energy [eV]	-70.469
Magnetic	No
Total magnetic moment [μ_B]	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]	0.068
Heat of formation [eV/atom]	-0.105

Overview: S6Cu12

Crystal structure

Stability

Convex hull

Phonons

Linear deformations

Stiffness tensor

Piezoelectric tensor

Electronic bands

Band structure and DOS

Electronic band structure (HSE06@PBE)

Electronic properties

Born charges

Miscellaneous