Atoms: Cl₂Ir₂O₂

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

Stability
Energy above convex hull [eV/atom]	0.282
Heat of formation [eV/atom]	-0.410
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.444
Band gap (HSE06) [eV]	1.566

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.073	-0.000	0.000	Yes
2	0.000	3.370	0.000	Yes
3	0.000	0.000	21.342	No

Lengths [Å]	4.073	3.370	21.342
Angles [°]	90.000	90.000	90.000

Convex hull

Cl2Ir2O2 (2ClIrO-1)
Heat of formation [eV/atom]	-0.41
Energy above convex hull [eV/atom]	0.28

Monolayers from C2DB
Ir2O4, (2IrO2-1)	-0.66 eV/atom
IrO2, (1IrO2-1)	-0.65 eV/atom
Ir2O4, (2IrO2-2)	-0.63 eV/atom
Ir2Cl6, (2IrCl3-1)	-0.55 eV/atom
Ir2O2Cl4, (2IrOCl2-1)	-0.53 eV/atom
ClIr3O6, (1ClIr3O6-1)	-0.49 eV/atom
Cl2Ir2O2, (2ClIrO-1)	-0.41 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
Ir2Cl6, (2IrCl3-2)	0.00 eV/atom
Cl2Ir2, (2ClIr-1)	0.09 eV/atom
IrCl2, (1IrCl2-1)	0.10 eV/atom
IrO2, (1IrO2-3)	0.17 eV/atom
IrCl2, (1IrCl2-2)	0.21 eV/atom
IrCl2, (1IrCl2-3)	0.55 eV/atom
Ir2O2, (2IrO-4)	0.78 eV/atom
Cl2Ir2, (2ClIr-2)	0.82 eV/atom

Bulk crystals from OQMD123
Ir2O4	-0.90 eV/atom
Cl4	0.00 eV/atom
Ir	0.00 eV/atom
O8	0.00 eV/atom
Cl6Ir2	0.04 eV/atom
Cl8O16	0.13 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	222.31	11.78	-0.00
yy	11.96	127.24	0.00
xy	0.00	0.00	31.73

Stiffness tensor eigenvalues
Eigenvalue 0	31.73 N/m
Eigenvalue 1	125.78 N/m
Eigenvalue 2	223.77 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-6.13	-0.53	0.00
X	-2.66	0.63	0.00
S	-2.80	0.26	-0.99
Y	-1.91	0.03	-0.00
kVBM	-6.13	-0.53	0.00

	xx	yy	xy
Band Gap	-0.75	0.03	-0.00

DCB (eV)	xx	yy	xy
Γ	-9.83	0.46	-0.00
X	-2.60	0.36	0.00
S	0.10	-7.98	0.45
Y	-8.08	-1.66	-0.00
kCBM	-6.88	-0.50	-0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.27 m0
Max eff. mass	2.57 m0
DOS eff. mass	0.84 m0
Crystal coordinates	[-0.000, -0.000]
Warping parameter	-0.003
Barrier height	> 19.9 meV
Distance to barrier	> 0.0186 Å-1

Property (CBM)	Value
Min eff. mass	0.86 m0
Max eff. mass	1.31 m0
DOS eff. mass	1.06 m0
Crystal coordinates	[-0.000, -0.298]
Warping parameter	0.001
Barrier height	> 33.0 meV
Distance to barrier	> 0.0186 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.57
KVP: Direct band gap (HSE06) [eV]	1.57
Valence band maximum wrt. vacuum level (HSE06)	-5.50 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.93 eV

Born charges

ZIrij	ux	uy	uz
Px	3.47	0.00	-0.00
Py	0.00	2.62	-0.00
Pz	-0.00	0.00	0.27

ZOij	ux	uy	uz
Px	-3.53	-0.00	0.00
Py	-0.00	-1.84	0.00
Pz	0.00	0.00	-0.11

ZClij	ux	uy	uz
Px	0.06	0.00	0.00
Py	-0.00	-0.78	0.00
Pz	0.00	-0.00	-0.16

ZIrij	ux	uy	uz
Px	3.47	0.00	0.00
Py	0.00	2.62	-0.00
Pz	-0.00	-0.00	0.27

ZOij	ux	uy	uz
Px	-3.53	0.00	0.00
Py	0.00	-1.84	0.00
Pz	-0.00	0.00	-0.11

ZClij	ux	uy	uz
Px	0.06	0.00	-0.00
Py	0.00	-0.78	0.00
Pz	0.00	0.00	-0.16

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	16.151
Static interband polarizability at (y) [Å]	3.749
Static interband polarizability at (z) [Å]	0.434
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	3.07
Phonons only (y)	0.71
Phonons only (z)	0.01
Total (phonons + electrons) (x)	19.22
Total (phonons + electrons) (y)	4.46
Total (phonons + electrons) (z)	0.44

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	58.7	1
Mode 3	93.3	1
Mode 4	122.8	1
Mode 5	160.6	1
Mode 6	192.7	1
Mode 7	330.8	1
Mode 8	333.8	2
Mode 9	338.8	1
Mode 10	461.1	1
Mode 11	488.9	1
Mode 12	504.3	1
Mode 13	507.9	1
Mode 14	548.4	2

Bader charges

#	Chemical symbol	Charges [|e|]
0	Ir	1.22
1	Ir	1.22
2	O	-0.89
3	O	-0.89
4	Cl	-0.33
5	Cl	-0.33

Miscellaneous

Miscellaneous details
Unique ID	2ClIrO-1
Number of atoms	6
Number of species	3
Formula	Cl2Ir2O2
Reduced formula	ClIrO
Stoichiometry	ABC
Unit cell area [Å2]	13.727
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/ClIrO/Cl2Ir2O2-6a5e088e0608
Old uid	Cl2Ir2O2-6a5e088e0608
Inversion symmetry	Yes
Layer group	pmmn
Layer group number	46
Structure origin	original03-18
Band gap [eV]	0.444
gap_dir	0.573
gap_dir_nosoc	0.377
Vacuum level [eV]	3.836
Fermi level [eV]	-0.736
minhessianeig	0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.566

Miscellaneous details
gap_dir_hse	1.574
vbm_hse	-1.662
cbm_hse	-0.096
Static interband polarizability at (x) [Å]	16.151
Static interband polarizability at (y) [Å]	3.749
Static interband polarizability at (z) [Å]	0.434
Static polarizability (phonons) (x) [Å]	3.068
Static polarizability (phonons + electrons) (x) [Å]	19.219
Static polarizability (phonons) (y) [Å]	0.713
Static polarizability (phonons + electrons) (y) [Å]	4.462
Static polarizability (phonons) (z) [Å]	0.007
Static polarizability (phonons + electrons) (z) [Å]	0.441
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-34.831
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]	0.282
Heat of formation [eV/atom]	-0.410