1ZrBr2-1

Atoms: ZrBr₂ Convex hull Stiffness tensor Phonons Deformation potentials Band structure and DOS Effective masses Electronic band structure (HSE06@PBE) Electronic band structure (G₀W₀@PBE) Born charges Second harmonic generation Optical polarizability Infrared polarizability Raman spectrum Optical absorption (BSE and RPA) Bader charges Piezoelectric tensor Shift current Miscellaneous

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-1.339
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.828
Band gap (HSE06) [eV]	1.276
Band gap (G₀W₀) [eV]	1.737

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.562	-0.000	0.000	Yes
2	-1.781	3.085	0.000	Yes
3	0.000	0.000	18.652	No

Lengths [Å]	3.562	3.562	18.652
Angles [°]	90.000	90.000	120.000

ZrBr₂ (1ZrBr2-1)
Heat of formation [eV/atom]	-1.34
Energy above convex hull [eV/atom]	0.00

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
Br₂Zr₂, (2BrZr-1)	-1.04 eV/atom
Br₂Zr₂, (2BrZr-2)	-0.97 eV/atom
Br₁₆Zr₁₈, (2Br8Zr9-1)	-0.88 eV/atom
ZrBr₂, (1ZrBr2-3)	-0.88 eV/atom
Br₁₂Zr₁₃, (1Br12Zr13-1)	-0.81 eV/atom
Br₂Zr₂, (2BrZr-3)	-0.58 eV/atom
Br₂Zr₂, (2BrZr-4)	-0.34 eV/atom

Bulk crystals from OQMD123
Br₆Zr₂	-1.44 eV/atom
Br₂Zr₂	-1.02 eV/atom
Br₄	0.00 eV/atom
Zr₂	0.00 eV/atom

C_ij (N/m)	xx	yy	xy
xx	72.70	12.67	-0.00
yy	11.52	73.08	-0.00
xy	0.00	0.00	60.88

Stiffness tensor eigenvalues
Eigenvalue 0	60.81 N/m
Eigenvalue 1	60.88 N/m
Eigenvalue 2	84.97 N/m

Property	Value
Minimum eigenvalue of Hessian [eV/Å²]	-0.00

D_VB (eV)	xx	yy	xy
Γ	4.60	4.42	0.00
M	0.41	2.70	-2.02
K	-0.97	-1.02	0.00
k_VBM	-0.97	-1.02	0.00

	xx	yy	xy
Band Gap	1.47	3.99	0.04

D_CB (eV)	xx	yy	xy
Γ	-0.76	-0.97	0.00
M	-0.37	-2.46	1.68
K	-6.06	-6.07	0.00
k_CBM	0.50	2.96	0.04

Property (VBM)	Value
Min eff. mass	0.41 m₀
Max eff. mass	0.41 m₀
DOS eff. mass	0.41 m₀
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 125.4 meV
Distance to barrier	> 0.0203 Å^-1

Property (CBM)	Value
Min eff. mass	0.67 m₀
Max eff. mass	1.18 m₀
DOS eff. mass	0.89 m₀
Crystal coordinates	[0.119, 0.119]
Warping parameter	0.000
Barrier height	> 40.7 meV
Distance to barrier	> 0.0204 Å^-1

Property	Value
KVP: Band gap (HSE06) [eV]	1.28
KVP: Direct band gap (HSE06) [eV]	2.00
Valence band maximum wrt. vacuum level (HSE06)	-3.68 eV
Conduction band minimum wrt. vacuum level (HSE06)	-2.40 eV

Property	Value
Band gap (G₀W₀) [eV]	1.74
Direct band gap (G₀W₀) [eV]	2.35
Valence band maximum wrt. vacuum level (G₀W₀)	-4.04 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-2.31 eV

Z^Zr_ij	u_x	u_y	u_z
P_x	0.85	-0.00	-0.00
P_y	-0.00	0.85	0.00
P_z	-0.00	0.00	0.28

Z^Br_ij	u_x	u_y	u_z
P_x	-0.42	0.00	-0.00
P_y	-0.00	-0.42	0.00
P_z	-0.00	0.00	-0.14

Z^Br_ij	u_x	u_y	u_z
P_x	-0.42	0.00	0.00
P_y	0.00	-0.42	-0.00
P_z	-0.00	-0.00	-0.14

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

Properties
Static interband polarizability at (x) [Å]	5.871
Static interband polarizability at (y) [Å]	5.871
Static interband polarizability at (z) [Å]	0.403
Plasma frequency (x) [Å^0.5]	0.000
Plasma frequency (y) [Å^0.5]	0.000

Static polarizability	[Å]
Phonons only (x)	0.11
Phonons only (y)	0.11
Phonons only (z)	0.01
Total (phonons + electrons) (x)	5.98
Total (phonons + electrons) (y)	5.98
Total (phonons + electrons) (z)	0.41

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	122.9	2
Mode 3	166.6	1
Mode 4	203.1	2
Mode 5	273.8	1

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.83

#	Chemical symbol	Charges [\|e\|]
0	Zr	1.28
1	Br	-0.64
2	Br	-0.64

c_ij (e/Å^dim-1)	xx	yy	xy
x	-0.00	-0.00	-0.02
y	-0.02	0.01	0.00
z	0.00	-0.00	0.00

c^clamped_ij (e/Å^dim-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

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

Miscellaneous details
Unique ID	1ZrBr2-1
Number of atoms	3
Number of species	2
Formula	ZrBr₂
Reduced formula	ZrBr₂
Stoichiometry	AB₂
Unit cell area [Å²]	10.990
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrBr2/ZrBr2-7897c7cc2491
Old uid	ZrBr2-7897c7cc2491
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	0.828
gap_dir	1.476
gap_dir_nosoc	1.482
Vacuum level [eV]	3.869
Fermi level [eV]	0.631
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.276
gap_dir_hse	1.996
vbm_hse	0.193
cbm_hse	1.469

Miscellaneous details
Band gap (G₀W₀) [eV]	1.737
gap_dir_gw	2.349
vbm_gw	-0.175
cbm_gw	1.562
E_B	0.827
Static interband polarizability at (x) [Å]	5.871
Static interband polarizability at (y) [Å]	5.871
Static interband polarizability at (z) [Å]	0.403
Static polarizability (phonons) (x) [Å]	0.111
Static polarizability (phonons + electrons) (x) [Å]	5.982
Static polarizability (phonons) (y) [Å]	0.110
Static polarizability (phonons + electrons) (y) [Å]	5.982
Static polarizability (phonons) (z) [Å]	0.007
Static polarizability (phonons + electrons) (z) [Å]	0.410
Plasma frequency (x) [Å^0.5]	0.000
Plasma frequency (y) [Å^0.5]	0.000
Energy [eV]	-14.590
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]	0.000
Heat of formation [eV/atom]	-1.339

Atoms: ZrBr2

Convex hull

Stiffness tensor

Phonons

Deformation potentials

Band structure and DOS

Effective masses

Electronic band structure (HSE06@PBE)

Electronic band structure (G₀W₀@PBE)

Born charges

Second harmonic generation

Optical polarizability

Infrared polarizability

Raman spectrum

Optical absorption (BSE and RPA)

Bader charges

Piezoelectric tensor

Shift current

Miscellaneous