Atoms: In₂S₂

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

Stability
Energy above convex hull [eV/atom]	0.302
Heat of formation [eV/atom]	-0.254
Dynamically stable	No

Basic properties
Magnetic state	NM
Band gap [eV]	0.000
Band gap (HSE06) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.830	-0.000	0.000	Yes
2	-1.915	3.318	0.000	Yes
3	0.000	0.000	18.856	No

Lengths [Å]	3.830	3.831	18.856
Angles [°]	90.000	90.000	119.993

Convex hull

In2S2 (2InS-5)
Heat of formation [eV/atom]	-0.25
Energy above convex hull [eV/atom]	0.30

Monolayers from C2DB
In4S6, (2In2S3-1)	-0.58 eV/atom
In4S6, (2In2S3-2)	-0.56 eV/atom
In2S2, (2InS-1)	-0.56 eV/atom
In2S2, (2InS-2)	-0.55 eV/atom
In2S3, (1In2S3-1)	-0.55 eV/atom
In3S4, (1In3S4-1)	-0.53 eV/atom
In4S6, (2In2S3-3)	-0.53 eV/atom
In2S2, (2InS-3)	-0.52 eV/atom
In8S12, (4In2S3-1)	-0.52 eV/atom
In2S2, (2InS-4)	-0.35 eV/atom
In2S5, (1In2S5-1)	-0.34 eV/atom
In2S2, (2InS-5)	-0.25 eV/atom
In2S2, (2InS-6)	-0.21 eV/atom
InS3, (1InS3-1)	-0.14 eV/atom
In2S4, (2InS2-1)	-0.12 eV/atom
In2S4, (2InS2-2)	-0.11 eV/atom
InS2, (1InS2-1)	-0.11 eV/atom
In2S4, (2InS2-3)	-0.07 eV/atom
In2S4, (2InS2-4)	-0.06 eV/atom
InS4, (1InS4-1)	0.23 eV/atom
S2, (2S-1)	0.45 eV/atom
S2, (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
In16S24	-0.58 eV/atom
In4S4	-0.53 eV/atom
In	0.00 eV/atom
S48	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	157.09	-71.11	-0.07
yy	114.11	-29.25	0.10
xy	0.17	-0.25	44.64

Stiffness tensor eigenvalues
Eigenvalue 0	40.16 N/m
Eigenvalue 1	44.63 N/m
Eigenvalue 2	87.70 N/m

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	-2.58

Band structure and DOS

Fermi surface

Electronic band structure (HSE06@PBE)

Property	Value

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	25.883
Static interband polarizability at (y) [Å]	27.469
Static interband polarizability at (z) [Å]	0.558
Plasma frequency (x) [Å0.5]	2.558
Plasma frequency (y) [Å0.5]	2.760

Bader charges

#	Chemical symbol	Charges [|e|]
0	S	-0.78
1	S	-0.78
2	In	0.78
3	In	0.78

Miscellaneous

Miscellaneous details
Unique ID	2InS-5
Number of atoms	4
Number of species	2
Formula	In2S2
Reduced formula	InS
Stoichiometry	AB
Unit cell area [Å2]	12.706
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/InS/In2S2-ef93efd2b5c0
Old uid	In2S2-ef93efd2b5c0
Inversion symmetry	Yes
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
Band gap [eV]	0.000
gap_dir	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	4.569

Miscellaneous details
Fermi level [eV]	-1.394
minhessianeig	-2.577
Dynamically stable	No
Band gap (HSE06) [eV]	0.000
gap_dir_hse	0.000
Static interband polarizability at (x) [Å]	25.883
Static interband polarizability at (y) [Å]	27.469
Static interband polarizability at (z) [Å]	0.558
Plasma frequency (x) [Å0.5]	2.558
Plasma frequency (y) [Å0.5]	2.760
Energy [eV]	-14.698
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]	0.302
Heat of formation [eV/atom]	-0.254