Atoms: Br₂Ir₂S₂

Structure info
Layer group	pmmn
Layer group number	46
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.398
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.344
Band gap (HSE06) [eV]	1.178

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.634	-0.000	0.000	Yes
2	0.000	3.614	0.000	Yes
3	0.000	0.000	21.342	No

Lengths [Å]	4.634	3.614	21.342
Angles [°]	90.000	90.000	90.000

Convex hull

Br2Ir2S2 (2BrIrS-1)
Heat of formation [eV/atom]	-0.40
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
Br2Ir2S2, (2BrIrS-1)	-0.40 eV/atom
Ir4S8, (4IrS2-1)	-0.38 eV/atom
Ir5S10, (5IrS2-1)	-0.36 eV/atom
Br2Ir2S2, (2BrIrS-2)	-0.35 eV/atom
Ir2Br6, (2IrBr3-1)	-0.34 eV/atom
Ir2S4, (2IrS2-1)	-0.31 eV/atom
IrS2, (1IrS2-1)	-0.28 eV/atom
Ir4S6, (2Ir2S3-1)	-0.22 eV/atom
Ir2S2, (2IrS-1)	-0.19 eV/atom
Ir2S2, (2IrS-2)	-0.16 eV/atom
Ir2S6, (2IrS3-1)	-0.13 eV/atom
Ir2S4, (2IrS2-2)	-0.05 eV/atom
Ir2S2, (2IrS-3)	-0.05 eV/atom
Ir2S2, (2IrS-4)	-0.03 eV/atom
Ir2S2, (2IrS-5)	-0.02 eV/atom
Ir2S2, (2IrS-6)	0.02 eV/atom
IrS2, (1IrS2-2)	0.06 eV/atom
Ir2S2, (2IrS-7)	0.08 eV/atom
IrS2, (1IrS2-3)	0.10 eV/atom
Ir2Br6, (2IrBr3-2)	0.16 eV/atom
Ir2Br4, (2IrBr2-1)	0.18 eV/atom
SBr2Ir2, (1SBr2Ir2-1)	0.19 eV/atom
IrBr2, (1IrBr2-1)	0.21 eV/atom
IrBr2, (1IrBr2-2)	0.37 eV/atom
S2, (2S-1)	0.45 eV/atom
Br2Ir2, (2BrIr-1)	0.51 eV/atom
S2, (2S-2)	0.62 eV/atom
IrBr2, (1IrBr2-3)	0.65 eV/atom
Br2Ir2, (2BrIr-2)	0.84 eV/atom

Bulk crystals from OQMD123
Ir8S16	-0.46 eV/atom
Ir4S6	-0.42 eV/atom
Br6Ir2	-0.32 eV/atom
Br4S4	-0.06 eV/atom
Br4	0.00 eV/atom
Ir	0.00 eV/atom
S48	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	170.07	10.62	0.00
yy	10.54	102.13	-0.00
xy	0.00	0.00	57.80

Stiffness tensor eigenvalues
Eigenvalue 0	57.80 N/m
Eigenvalue 1	100.52 N/m
Eigenvalue 2	171.68 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-2.31	2.30	0.00
X	2.37	2.01	0.00
S	1.33	1.04	-0.49
Y	-0.83	2.14	-0.00
kVBM	-2.31	2.30	0.00

	xx	yy	xy
Band Gap	-6.26	0.73	-0.00

DCB (eV)	xx	yy	xy
Γ	-6.85	2.07	0.00
X	-1.21	0.72	-0.00
S	1.65	-4.26	0.43
Y	-8.58	3.03	0.00
kCBM	-8.58	3.03	0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.13 m0
Max eff. mass	2.06 m0
DOS eff. mass	0.52 m0
Crystal coordinates	[-0.000, -0.000]
Warping parameter	-0.008
Barrier height	> 41.5 meV
Distance to barrier	> 0.0231 Å-1

Property (CBM)	Value
Min eff. mass	0.32 m0
Max eff. mass	2.13 m0
DOS eff. mass	0.83 m0
Crystal coordinates	[-0.012, -0.384]
Warping parameter	0.018
Barrier height	> 14.0 meV
Distance to barrier	> 0.024 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.18
KVP: Direct band gap (HSE06) [eV]	1.20
Valence band maximum wrt. vacuum level (HSE06)	-5.84 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.66 eV

Born charges

ZIrij	ux	uy	uz
Px	0.81	0.00	0.00
Py	0.00	0.33	0.00
Pz	0.00	-0.00	0.15

ZSij	ux	uy	uz
Px	-1.96	0.00	0.00
Py	0.00	1.64	-0.00
Pz	0.00	-0.00	0.10

ZBrij	ux	uy	uz
Px	1.15	-0.00	-0.00
Py	-0.00	-1.97	-0.00
Pz	0.00	-0.00	-0.25

ZIrij	ux	uy	uz
Px	0.81	-0.00	0.00
Py	-0.00	0.33	0.00
Pz	0.00	0.00	0.15

ZSij	ux	uy	uz
Px	-1.96	-0.00	0.00
Py	-0.00	1.64	-0.00
Pz	-0.00	-0.00	0.10

ZBrij	ux	uy	uz
Px	1.15	-0.00	-0.00
Py	0.00	-1.97	-0.00
Pz	0.00	0.00	-0.25

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	36.211
Static interband polarizability at (y) [Å]	5.416
Static interband polarizability at (z) [Å]	0.515
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	4.09
Phonons only (y)	1.42
Phonons only (z)	0.01
Total (phonons + electrons) (x)	40.30
Total (phonons + electrons) (y)	6.84
Total (phonons + electrons) (z)	0.53

Bader charges

#	Chemical symbol	Charges [|e|]
0	Ir	0.55
1	Ir	0.55
2	S	-0.27
3	S	-0.27
4	Br	-0.28
5	Br	-0.28

Miscellaneous

Miscellaneous details
Unique ID	2BrIrS-1
Number of atoms	6
Number of species	3
Formula	Br2Ir2S2
Reduced formula	BrIrS
Stoichiometry	ABC
Unit cell area [Å2]	16.746
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrIrS/Br2Ir2S2-c0fadae216ee
Old uid	Br2Ir2S2-c0fadae216ee
Inversion symmetry	Yes
Layer group	pmmn
Layer group number	46
Structure origin	original03-18
Band gap [eV]	0.344
gap_dir	0.383
gap_dir_nosoc	0.253
Vacuum level [eV]	4.135
Fermi level [eV]	-0.906
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.178

Miscellaneous details
gap_dir_hse	1.200
vbm_hse	-1.704
cbm_hse	-0.526
Static interband polarizability at (x) [Å]	36.211
Static interband polarizability at (y) [Å]	5.416
Static interband polarizability at (z) [Å]	0.515
Static polarizability (phonons) (x) [Å]	4.088
Static polarizability (phonons + electrons) (x) [Å]	40.298
Static polarizability (phonons) (y) [Å]	1.420
Static polarizability (phonons + electrons) (y) [Å]	6.836
Static polarizability (phonons) (z) [Å]	0.014
Static polarizability (phonons + electrons) (z) [Å]	0.529
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-32.265
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]	0.000
Heat of formation [eV/atom]	-0.398