Atoms: BrIZr

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

Stability
Energy above convex hull [eV/atom]	0.039
Heat of formation [eV/atom]	-1.086
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.774
Band gap (HSE06) [eV]	1.174
Band gap (G₀W₀) [eV]	1.590

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.703	-0.000	0.000	Yes
2	-1.851	3.207	0.000	Yes
3	-0.000	0.000	18.232	No

Lengths [Å]	3.703	3.703	18.232
Angles [°]	90.000	90.000	120.000

Convex hull

BrIZr (1BrIZr-1)
Heat of formation [eV/atom]	-1.09
Energy above convex hull [eV/atom]	0.04

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	66.46	10.81	0.00
yy	11.09	66.48	0.00
xy	0.00	0.00	55.95

Stiffness tensor eigenvalues
Eigenvalue 0	55.52 N/m
Eigenvalue 1	55.95 N/m
Eigenvalue 2	77.42 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	3.72	3.77	-0.00
M	0.06	2.04	-1.66
K	-1.01	-1.01	-0.00
kVBM	-1.01	-1.01	-0.00

	xx	yy	xy
Band Gap	1.49	2.97	-0.00

DCB (eV)	xx	yy	xy
Γ	-1.42	-1.39	-0.00
M	0.35	-0.99	1.09
K	-5.68	-5.69	-0.00
kCBM	0.48	1.97	-0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.42 m0
Max eff. mass	0.42 m0
DOS eff. mass	0.42 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 116.0 meV
Distance to barrier	> 0.0195 Å-1

Property (CBM)	Value
Min eff. mass	0.67 m0
Max eff. mass	1.20 m0
DOS eff. mass	0.89 m0
Crystal coordinates	[0.130, 0.130]
Warping parameter	0.000
Barrier height	> 44.9 meV
Distance to barrier	> 0.0195 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.17
KVP: Direct band gap (HSE06) [eV]	1.87
Valence band maximum wrt. vacuum level (HSE06)	-3.53 eV
Conduction band minimum wrt. vacuum level (HSE06)	-2.35 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	1.59
Direct band gap (G₀W₀) [eV]	2.18
Valence band maximum wrt. vacuum level (G₀W₀)	-3.88 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-2.29 eV

Born charges

ZZrij	ux	uy	uz
Px	0.44	0.00	-0.00
Py	0.00	0.44	0.00
Pz	-0.00	-0.00	0.23

ZIij	ux	uy	uz
Px	0.06	-0.00	-0.00
Py	-0.00	0.06	0.00
Pz	-0.00	0.00	-0.08

ZBrij	ux	uy	uz
Px	-0.50	0.00	0.00
Py	0.00	-0.50	-0.00
Pz	0.00	-0.00	-0.14

Second harmonic generation

Element	Relations
xxz	xxz=xzx=yyz=yzy
yyy	yyy=-xxy=-yxx=-xyx
Others	0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy
zxx	zxx=zyy
zzz

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	6.654
Static interband polarizability at (y) [Å]	6.654
Static interband polarizability at (z) [Å]	0.432
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.08
Phonons only (y)	0.08
Phonons only (z)	0.00
Total (phonons + electrons) (x)	6.73
Total (phonons + electrons) (y)	6.73
Total (phonons + electrons) (z)	0.44

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	106.6	2
Mode 3	145.	1
Mode 4	191.4	2
Mode 5	251.1	1

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.76

Bader charges

#	Chemical symbol	Charges [|e|]
0	Zr	1.24
1	Br	-0.66
2	I	-0.58

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	-0.04
y	-0.04	0.04	-0.00
z	-0.00	0.00	0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	-0.05
y	-0.05	0.05	-0.00
z	-0.00	-0.00	0.00

Shift current

Element	Relations
xxz	xxz=xzx=yyz=yzy
yyy	yyy=-xyx=-yxx=-xxy
Others	0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy
zxx	zxx=zyy
zzz

Miscellaneous

Miscellaneous details
Unique ID	1BrIZr-1
Number of atoms	3
Number of species	3
Formula	BrIZr
Reduced formula	BrIZr
Stoichiometry	ABC
Unit cell area [Å2]	11.874
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrIZr/BrIZr-28c61999c692
Old uid	BrIZr-28c61999c692
Inversion symmetry	No
Layer group	p3m1
Layer group number	69
Structure origin	janus10-19
Band gap [eV]	0.774
gap_dir	1.399
gap_dir_nosoc	1.417
Vacuum level [eV]	4.163
Fermi level [eV]	1.014
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.174
gap_dir_hse	1.872
vbm_hse	0.638
cbm_hse	1.812

Miscellaneous details
Band gap (G₀W₀) [eV]	1.590
gap_dir_gw	2.183
vbm_gw	0.279
cbm_gw	1.869
E_B	0.760
Static interband polarizability at (x) [Å]	6.654
Static interband polarizability at (y) [Å]	6.654
Static interband polarizability at (z) [Å]	0.432
Static polarizability (phonons) (x) [Å]	0.079
Static polarizability (phonons + electrons) (x) [Å]	6.733
Static polarizability (phonons) (y) [Å]	0.077
Static polarizability (phonons + electrons) (y) [Å]	6.731
Static polarizability (phonons) (z) [Å]	0.005
Static polarizability (phonons + electrons) (z) [Å]	0.437
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-13.724
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]	0.039
Heat of formation [eV/atom]	-1.086