Atoms: Br₂Ir₂O₂

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

Stability
Energy above convex hull [eV/atom]	0.332
Heat of formation [eV/atom]	-0.267
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.295
Band gap (HSE06) [eV]	1.342

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.066	-0.000	0.000	Yes
2	0.000	3.457	0.000	Yes
3	0.000	0.000	21.342	No

Lengths [Å]	4.066	3.457	21.342
Angles [°]	90.000	90.000	90.000

Convex hull

Br2Ir2O2 (2BrIrO-1)
Heat of formation [eV/atom]	-0.27
Energy above convex hull [eV/atom]	0.33

Monolayers from C2DB
Ir2O4, (2IrO2-1)	-0.66 eV/atom
IrO2, (1IrO2-1)	-0.65 eV/atom
Ir2O4, (2IrO2-2)	-0.63 eV/atom
Ir2Br6, (2IrBr3-1)	-0.34 eV/atom
Br2Ir2O2, (2BrIrO-1)	-0.27 eV/atom
Ir2O6, (2IrO3-1)	-0.26 eV/atom
Ir2O2, (2IrO-1)	-0.25 eV/atom
IrO2, (1IrO2-2)	-0.17 eV/atom
Ir2O2, (2IrO-2)	-0.16 eV/atom
Ir2O2, (2IrO-3)	-0.14 eV/atom
Ir2O6, (2IrO3-2)	-0.12 eV/atom
Ir2Br6, (2IrBr3-2)	0.16 eV/atom
IrO2, (1IrO2-3)	0.17 eV/atom
Ir2Br4, (2IrBr2-1)	0.18 eV/atom
IrBr2, (1IrBr2-1)	0.21 eV/atom
IrBr2, (1IrBr2-2)	0.37 eV/atom
Br2Ir2, (2BrIr-1)	0.51 eV/atom
IrBr2, (1IrBr2-3)	0.65 eV/atom
Ir2O2, (2IrO-4)	0.78 eV/atom
Br2Ir2, (2BrIr-2)	0.84 eV/atom

Bulk crystals from OQMD123
Ir2O4	-0.90 eV/atom
Br6Ir2	-0.32 eV/atom
Br4	0.00 eV/atom
Ir	0.00 eV/atom
O8	0.00 eV/atom
Br8O4	0.17 eV/atom
Br16O24	0.27 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	218.46	12.12	0.00
yy	13.91	99.55	0.00
xy	0.00	0.00	27.17

Stiffness tensor eigenvalues
Eigenvalue 0	27.17 N/m
Eigenvalue 1	98.15 N/m
Eigenvalue 2	219.86 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-6.68	0.50	0.00
X	-3.15	1.32	-0.00
S	-3.30	1.27	-1.04
Y	-2.32	0.69	-0.00
kVBM	-6.68	0.50	0.00

	xx	yy	xy
Band Gap	1.41	-0.18	-0.00

DCB (eV)	xx	yy	xy
Γ	-9.66	1.18	0.00
X	-2.41	0.89	-0.00
S	-0.26	-6.08	0.60
Y	-6.98	-0.57	-0.00
kCBM	-5.27	0.32	-0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.26 m0
Max eff. mass	3.08 m0
DOS eff. mass	0.90 m0
Crystal coordinates	[-0.000, -0.000]
Warping parameter	-0.003
Barrier height	> 15.7 meV
Distance to barrier	> 0.0181 Å-1

Property (CBM)	Value
Min eff. mass	0.26 m0
Max eff. mass	0.89 m0
DOS eff. mass	0.47 m0
Crystal coordinates	[0.000, -0.299]
Warping parameter	0.007
Barrier height	> 45.8 meV
Distance to barrier	> 0.0181 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.34
KVP: Direct band gap (HSE06) [eV]	1.48
Valence band maximum wrt. vacuum level (HSE06)	-4.99 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.65 eV

Born charges

ZIrij	ux	uy	uz
Px	3.39	0.00	0.00
Py	-0.00	2.58	-0.00
Pz	-0.00	-0.00	0.25

ZOij	ux	uy	uz
Px	-3.45	0.00	0.00
Py	0.00	-1.92	-0.00
Pz	-0.00	-0.00	-0.10

ZBrij	ux	uy	uz
Px	0.06	-0.00	0.00
Py	-0.00	-0.66	-0.00
Pz	-0.00	0.00	-0.15

ZIrij	ux	uy	uz
Px	3.39	-0.00	0.00
Py	-0.00	2.58	-0.00
Pz	0.00	0.00	0.25

ZOij	ux	uy	uz
Px	-3.45	-0.00	0.00
Py	0.00	-1.92	-0.00
Pz	0.00	-0.00	-0.10

ZBrij	ux	uy	uz
Px	0.06	0.00	-0.00
Py	-0.00	-0.66	0.00
Pz	-0.00	-0.00	-0.15

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	17.816
Static interband polarizability at (y) [Å]	4.439
Static interband polarizability at (z) [Å]	0.491
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	2.50
Phonons only (y)	0.81
Phonons only (z)	0.01
Total (phonons + electrons) (x)	20.32
Total (phonons + electrons) (y)	5.25
Total (phonons + electrons) (z)	0.50

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	38.4	1
Mode 3	61.7	1
Mode 4	104.4	1
Mode 5	134.4	1
Mode 6	172.7	1
Mode 7	227.4	2
Mode 8	229.6	1
Mode 9	241.3	1
Mode 10	430.2	1
Mode 11	460.6	1
Mode 12	488.2	1
Mode 13	504.8	1
Mode 14	532.4	1
Mode 15	547.1	1

Bader charges

#	Chemical symbol	Charges [|e|]
0	Ir	1.08
1	Ir	1.08
2	O	-0.89
3	O	-0.89
4	Br	-0.19
5	Br	-0.19

Miscellaneous

Miscellaneous details
Unique ID	2BrIrO-1
Number of atoms	6
Number of species	3
Formula	Br2Ir2O2
Reduced formula	BrIrO
Stoichiometry	ABC
Unit cell area [Å2]	14.058
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrIrO/Br2Ir2O2-d6d12161deb8
Old uid	Br2Ir2O2-d6d12161deb8
Inversion symmetry	Yes
Layer group	pmmn
Layer group number	46
Structure origin	original03-18
Band gap [eV]	0.295
gap_dir	0.519
gap_dir_nosoc	0.343
Vacuum level [eV]	3.876
Fermi level [eV]	-0.290
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.342

Miscellaneous details
gap_dir_hse	1.479
vbm_hse	-1.112
cbm_hse	0.229
Static interband polarizability at (x) [Å]	17.816
Static interband polarizability at (y) [Å]	4.439
Static interband polarizability at (z) [Å]	0.491
Static polarizability (phonons) (x) [Å]	2.501
Static polarizability (phonons + electrons) (x) [Å]	20.317
Static polarizability (phonons) (y) [Å]	0.811
Static polarizability (phonons + electrons) (y) [Å]	5.249
Static polarizability (phonons) (z) [Å]	0.006
Static polarizability (phonons + electrons) (z) [Å]	0.497
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-33.570
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]	0.332
Heat of formation [eV/atom]	-0.267