Overview: Zr₂I₂Br₂

Structure info
Layer group	pm11
Layer group number	11
Structure origin	Manti22_pushed

Stability
Energy above convex hull [eV/atom]	0.021
Heat of formation [eV/atom]	-1.104
Dynamically stable	Yes

Basic properties
Magnetic	No
Out-of-plane dipole [e Å/unit cell]	-0.054
Band gap (PBE) [eV]	0.484
Band gap (HSE) [eV]	0.998

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	7.653	0.214	0.000	Yes
2	-1.824	3.155	0.000	Yes
3	-0.000	-0.000	19.500	No

Lengths [Å]	7.656	3.645	19.500
Angles [°]	90.000	90.000	118.424

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	11
Layer group	pm11
Space group number (bulk in AA-stacking)	6
Space group (bulk in AA-stacking)	Pm
Point group	m
Inversion symmetry	No

Structure data
Formula	Zr2I2Br2
Stoichiometry	ABC
Number of atoms	6
Unit cell area [Å2]	24.539
Thickness [Å]	4.239

Stability

Convex hull

Br2I2Zr2 (2BrIZr-1)
Heat of formation [eV/atom]	-1.10
Energy above convex hull [eV/atom]	0.02

Monolayers from C2DB
Zr2Br6 (2ZrBr3-1)	-1.36 eV/atom
Zr2Br4 (2ZrBr2-1)	-1.34 eV/atom
ZrBr2 (1ZrBr2-1)	-1.34 eV/atom
Zr2Br6 (2ZrBr3-2)	-1.33 eV/atom
ZrBr2 (1ZrBr2-2)	-1.23 eV/atom
Zr2I2Br2, (2BrIZr-1)	-1.10 eV/atom
ZrIBr (1BrIZr-1)	-1.09 eV/atom
Zr2Br2 (2BrZr-1)	-1.04 eV/atom
ZrIBr (1BrIZr-2)	-0.98 eV/atom
Zr2Br2 (2BrZr-2)	-0.97 eV/atom
Zr2I4 (2ZrI2-1)	-0.91 eV/atom
Zr2I6 (2ZrI3-1)	-0.90 eV/atom
Zr18Br16 (2Br8Zr9-1)	-0.88 eV/atom
ZrI2 (1ZrI2-1)	-0.88 eV/atom
ZrBr2 (1ZrBr2-3)	-0.88 eV/atom
Zr2I6 (2ZrI3-2)	-0.86 eV/atom
Zr13Br12 (1Br12Zr13-1)	-0.81 eV/atom
ZrI2 (1ZrI2-2)	-0.77 eV/atom
Zr2Br2 (2BrZr-3)	-0.58 eV/atom
Zr2I2 (2IZr-1)	-0.54 eV/atom
ZrI2 (1ZrI2-3)	-0.42 eV/atom
Zr2I2 (2IZr-2)	-0.39 eV/atom
Zr2Br2 (2BrZr-4)	-0.34 eV/atom
Zr2I2 (2IZr-3)	-0.09 eV/atom

Bulk crystals from OQMD123
Zr2Br6	-1.44 eV/atom
Zr2Br2	-1.02 eV/atom
Zr4I12	-0.99 eV/atom
Zr4I16	-0.93 eV/atom
Zr4I8	-0.91 eV/atom
I2Br2	-0.08 eV/atom
Br4	0.00 eV/atom
I4	0.00 eV/atom
Zr2	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	56.94	10.14	0.70
yy	9.66	60.92	-5.35
xy	0.26	-5.32	53.19

Stiffness tensor eigenvalues
Eigenvalue 0	46.51 N/m
Eigenvalue 1	54.61 N/m
Eigenvalue 2	69.94 N/m

Electronic bands

Band structure and DOS (PBE)

Properties [eV]
Band gap	0.484
Direct band gap	0.566
VBM wrt. vacuum	-4.218
CBM wrt. vacuum	-3.734
Vacuum level shift	-0.395

Effective masses

Property (VBM)	Value
Min eff. mass	1.08 m0
Max eff. mass	1.24 m0
DOS eff. mass	1.16 m0
Crystal coordinates	[0.202, -0.202]
Warping parameter	-0.000
Barrier height	> 42.5 meV
Distance to barrier	> 0.0195 Å-1

Property (CBM)	Value
Min eff. mass	0.37 m0
Max eff. mass	2.08 m0
DOS eff. mass	0.88 m0
Crystal coordinates	[0.660, -0.160]
Warping parameter	0.000
Barrier height	> 25.5 meV
Distance to barrier	> 0.0201 Å-1

Electronic properties

Born charges

ZZrij	ux	uy	uz
Px	1.79	-0.26	-0.22
Py	-0.26	2.09	-0.12
Pz	-0.02	-0.01	0.29

ZIij	ux	uy	uz
Px	-0.91	-0.21	0.22
Py	-0.21	-0.66	0.12
Pz	0.02	0.01	-0.08

ZBrij	ux	uy	uz
Px	-0.69	0.48	-0.08
Py	0.48	-1.25	-0.05
Pz	-0.02	-0.01	-0.22

ZBrij	ux	uy	uz
Px	-1.53	-0.29	0.19
Py	-0.29	-1.20	0.11
Pz	0.04	0.03	-0.15

ZZrij	ux	uy	uz
Px	1.89	-0.04	-0.14
Py	-0.04	1.94	-0.07
Pz	-0.03	-0.02	0.30

ZIij	ux	uy	uz
Px	-0.54	0.32	0.02
Py	0.32	-0.91	0.01
Pz	-0.01	-0.00	-0.13

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Zr	1.21
1	Br	-0.67
2	I	-0.59
3	Zr	1.25
4	Br	-0.65
5	I	-0.57

Berry phase spectrum

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	5.593
Interband polarizability (y) [Å]	9.420
Interband polarizability (z) [Å]	0.431

Infrared polarizability

Static polarizability [Å]
Phonons only (x)	0.89
Phonons only (y)	0.91
Phonons only (z)	0.01
Total (phonons + electrons) (x)	6.48
Total (phonons + electrons) (y)	10.33
Total (phonons + electrons) (z)	0.44

Miscellaneous

Miscellaneous details
Unique ID	2BrIZr-1
Number of atoms	6
Number of species	3
Formula	Zr2I2Br2
Reduced formula	ZrIBr
Stoichiometry	ABC
Unit cell area [Å2]	24.539
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/push-manti-tree/ABC/1/Zr2Br2I2-ABC-1-a-0
Old uid	Br2I2Zr2-a00011c64bba
Space group (bulk in AA-stacking)	Pm
Space group number (bulk in AA-stacking)	6
Point group	m
Inversion symmetry	No
Layer group number	11
Layer group	pm11
2D Bravais type	Rectangular (op)
Thickness [Å]	4.239
Structure origin	Manti22_pushed
Band gap [eV]	0.484
Direct band gap [eV]	0.566
gap_dir_nosoc	0.586
Vacuum level [eV]	3.811
Fermi level wrt. vacuum [eV]	-3.976
VBM wrt. vacuum [eV]	-4.218
CBM wrt. vacuum [eV]	-3.734
Vacuum level shift [eV]	-0.395

Miscellaneous details
Out-of-plane dipole [e Å/unit cell]	-0.054
minhessianeig	-0.000
Dynamically stable	Yes
Band gap [eV]	0.998
Direct band gap [eV]	1.035
Fermi level wrt. vacuum [eV]	-3.851
VBM wrt. vacuum [eV]	-4.350
CBM wrt. vacuum [eV]	-3.352
Interband polarizability (x) [Å]	5.593
Interband polarizability (y) [Å]	9.420
Interband polarizability (z) [Å]	0.431
Static polarizability (phonons) (x) [Å]	0.887
Static polarizability (phonons + electrons) (x) [Å]	6.479
Static polarizability (phonons) (y) [Å]	0.906
Static polarizability (phonons + electrons) (y) [Å]	10.326
Static polarizability (phonons) (z) [Å]	0.009
Static polarizability (phonons + electrons) (z) [Å]	0.440
Energy [eV]	-27.558
Magnetic	No
Total magnetic moment [μB]	0.000
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]	0.021
Heat of formation [eV/atom]	-1.104