Atoms: Cd₂S₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.134
Heat of formation [eV/atom]	-0.532
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	1.786
Band gap (HSE06) [eV]	2.696

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.315	-0.000	0.000	Yes
2	-2.158	3.740	0.000	Yes
3	0.000	0.000	18.856	No

Lengths [Å]	4.315	4.318	18.856
Angles [°]	90.000	90.000	119.981

Convex hull

Cd2S2 (2CdS-1)
Heat of formation [eV/atom]	-0.53
Energy above convex hull [eV/atom]	0.13

Monolayers from C2DB
Cd2S2, (2CdS-1)	-0.53 eV/atom
CdS, (1CdS-1)	-0.43 eV/atom
Cd2S2, (2CdS-2)	-0.24 eV/atom
Cd2S4, (2CdS2-1)	-0.15 eV/atom
Cd2S4, (2CdS2-2)	-0.15 eV/atom
CdS2, (1CdS2-1)	-0.06 eV/atom
CdS2, (1CdS2-2)	0.28 eV/atom
CdS2, (1CdS2-3)	0.30 eV/atom
S2, (2S-1)	0.45 eV/atom
S2, (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
Cd2S2	-0.67 eV/atom
Cd2	0.00 eV/atom
S48	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	50.89	26.72	-0.04
yy	27.83	51.73	0.02
xy	0.05	-0.08	25.08

Stiffness tensor eigenvalues
Eigenvalue 0	24.05 N/m
Eigenvalue 1	25.07 N/m
Eigenvalue 2	78.59 N/m

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	0.00

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-0.12	0.26	0.00
X	3.15	3.17	-0.00
A1	3.13	3.18	0.00
Y	2.15	2.58	-0.29
kVBM	-0.12	0.26	0.00

	xx	yy	xy
Band Gap	-1.92	-2.29	-0.00

DCB (eV)	xx	yy	xy
Γ	-2.04	-2.03	-0.00
X	3.36	3.46	0.01
A1	3.38	3.44	-0.04
Y	0.74	-6.29	6.11
kCBM	-2.04	-2.03	-0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.24 m0
Max eff. mass	0.36 m0
DOS eff. mass	0.29 m0
Crystal coordinates	[0.000, -0.000]
Warping parameter	-0.002
Barrier height	> 45.9 meV
Distance to barrier	> 0.0167 Å-1

Property (CBM)	Value
Min eff. mass	0.20 m0
Max eff. mass	0.20 m0
DOS eff. mass	0.20 m0
Crystal coordinates	[0.000, 0.000]
Warping parameter	0.000
Barrier height	> 203.3 meV
Distance to barrier	> 0.0167 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	2.70
KVP: Direct band gap (HSE06) [eV]	2.70
Valence band maximum wrt. vacuum level (HSE06)	-6.79 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.09 eV

Born charges

ZSij	ux	uy	uz
Px	-2.39	0.00	0.00
Py	0.00	-2.39	-0.00
Pz	0.00	0.00	-0.45

ZCdij	ux	uy	uz
Px	2.39	-0.00	-0.00
Py	-0.00	2.39	0.00
Pz	-0.00	-0.00	0.45

ZSij	ux	uy	uz
Px	-2.39	0.00	0.00
Py	0.00	-2.39	-0.00
Pz	0.00	0.00	-0.45

ZCdij	ux	uy	uz
Px	2.39	-0.00	-0.00
Py	-0.00	2.39	0.00
Pz	-0.00	-0.00	0.45

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	2.695
Static interband polarizability at (y) [Å]	2.683
Static interband polarizability at (z) [Å]	0.387
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	1.81
Phonons only (y)	1.80
Phonons only (z)	0.11
Total (phonons + electrons) (x)	4.50
Total (phonons + electrons) (y)	4.49
Total (phonons + electrons) (z)	0.50

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.1	3
Mode 2	53.6	2
Mode 3	75.6	1
Mode 4	175.2	1
Mode 5	192.	1
Mode 6	257.5	2
Mode 7	268.9	2

Bader charges

#	Chemical symbol	Charges [|e|]
0	S	-0.84
1	S	-0.84
2	Cd	0.84
3	Cd	0.84

Miscellaneous

Miscellaneous details
Unique ID	2CdS-1
Number of atoms	4
Number of species	2
Formula	Cd2S2
Reduced formula	CdS
Stoichiometry	AB
Unit cell area [Å2]	16.141
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/CdS/Cd2S2-d9ca01c61c76
Old uid	Cd2S2-d9ca01c61c76
Inversion symmetry	Yes
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
Band gap [eV]	1.786
gap_dir	1.786
gap_dir_nosoc	1.795
Vacuum level [eV]	3.085
Fermi level [eV]	-2.139
minhessianeig	0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.696

Miscellaneous details
gap_dir_hse	2.696
vbm_hse	-3.706
cbm_hse	-1.010
Static interband polarizability at (x) [Å]	2.695
Static interband polarizability at (y) [Å]	2.683
Static interband polarizability at (z) [Å]	0.387
Static polarizability (phonons) (x) [Å]	1.806
Static polarizability (phonons + electrons) (x) [Å]	4.501
Static polarizability (phonons) (y) [Å]	1.804
Static polarizability (phonons + electrons) (y) [Å]	4.487
Static polarizability (phonons) (z) [Å]	0.112
Static polarizability (phonons + electrons) (z) [Å]	0.499
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-12.140
Magnetic state	NM
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]	0.134
Heat of formation [eV/atom]	-0.532