Atoms: BrIZr

Structure info
Layer group	p3m1
Layer group number	69
Structure origin	janus10-19

Stability
Energy above convex hull [eV/atom]	0.147
Heat of formation [eV/atom]	-0.978
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	3.648	0.000	0.000	Yes
2	-1.824	3.159	0.000	Yes
3	-0.000	0.000	19.500	No

Lengths [Å]	3.648	3.648	19.500
Angles [°]	90.000	90.000	120.000

Convex hull

BrIZr (1BrIZr-2)
Heat of formation [eV/atom]	-0.98
Energy above convex hull [eV/atom]	0.15

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
Br2I2Zr2, (2BrIZr-1)	-1.10 eV/atom
BrIZr, (1BrIZr-1)	-1.09 eV/atom
Br2Zr2, (2BrZr-1)	-1.04 eV/atom
BrIZr, (1BrIZr-2)	-0.98 eV/atom
Br2Zr2, (2BrZr-2)	-0.97 eV/atom
Zr2I4, (2ZrI2-1)	-0.91 eV/atom
Zr2I6, (2ZrI3-1)	-0.90 eV/atom
Br16Zr18, (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
Br12Zr13, (1Br12Zr13-1)	-0.81 eV/atom
ZrI2, (1ZrI2-2)	-0.77 eV/atom
Br2Zr2, (2BrZr-3)	-0.58 eV/atom
I2Zr2, (2IZr-1)	-0.54 eV/atom
ZrI2, (1ZrI2-3)	-0.42 eV/atom
I2Zr2, (2IZr-2)	-0.39 eV/atom
Br2Zr2, (2BrZr-4)	-0.34 eV/atom
I2Zr2, (2IZr-3)	-0.09 eV/atom

Bulk crystals from OQMD123
Br6Zr2	-1.44 eV/atom
Br2Zr2	-1.02 eV/atom
I12Zr4	-0.99 eV/atom
I16Zr4	-0.93 eV/atom
I8Zr4	-0.91 eV/atom
Br2I2	-0.08 eV/atom
Br4	0.00 eV/atom
I4	0.00 eV/atom
Zr2	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	64.27	7.92	0.03
yy	8.01	64.52	0.03
xy	0.00	0.00	53.82

Stiffness tensor eigenvalues
Eigenvalue 0	53.82 N/m
Eigenvalue 1	56.43 N/m
Eigenvalue 2	72.36 N/m

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	-8.89

Band structure and DOS

Fermi surface

Electronic band structure (HSE06@PBE)

Property	Value

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	39.733
Static interband polarizability at (y) [Å]	39.733
Static interband polarizability at (z) [Å]	0.452
Plasma frequency (x) [Å0.5]	5.666
Plasma frequency (y) [Å0.5]	5.666

Bader charges

#	Chemical symbol	Charges [|e|]
0	Zr	1.34
1	Br	-0.70
2	I	-0.64

Miscellaneous

Miscellaneous details
Unique ID	1BrIZr-2
Number of atoms	3
Number of species	3
Formula	BrIZr
Reduced formula	BrIZr
Stoichiometry	ABC
Unit cell area [Å2]	11.522
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrIZr/BrIZr-7b46da4c3768
Old uid	BrIZr-7b46da4c3768
Inversion symmetry	No
Layer group	p3m1
Layer group number	69
Structure origin	janus10-19
Band gap [eV]	0.000
gap_dir	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	4.074

Miscellaneous details
Fermi level [eV]	0.385
minhessianeig	-8.886
Dynamically stable	No
Band gap (HSE06) [eV]	0.000
gap_dir_hse	0.000
Static interband polarizability at (x) [Å]	39.733
Static interband polarizability at (y) [Å]	39.733
Static interband polarizability at (z) [Å]	0.452
Plasma frequency (x) [Å0.5]	5.666
Plasma frequency (y) [Å0.5]	5.666
Energy [eV]	-13.401
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]	0.147
Heat of formation [eV/atom]	-0.978