1HfBr2-1

Atoms: HfBr₂ 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]	0.007
Heat of formation [eV/atom]	-1.157
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.732
Band gap (HSE06) [eV]	1.226
Band gap (G₀W₀) [eV]	1.759

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.500	0.000	0.000	Yes
2	-1.750	3.031	0.000	Yes
3	0.000	0.000	18.697	No

Lengths [Å]	3.500	3.500	18.697
Angles [°]	90.000	90.000	120.000

HfBr₂ (1HfBr2-1)
Heat of formation [eV/atom]	-1.16
Energy above convex hull [eV/atom]	0.01

Monolayers from C2DB
Hf₂Br₆, (2HfBr3-1)	-1.26 eV/atom
Hf₂Br₆, (2HfBr3-2)	-1.22 eV/atom
Hf₂Br₄, (2HfBr2-1)	-1.16 eV/atom
HfBr₂, (1HfBr2-1)	-1.16 eV/atom
HfBr₂, (1HfBr2-2)	-1.03 eV/atom
Br₂Hf₂, (2BrHf-1)	-0.87 eV/atom
HfBr₂, (1HfBr2-3)	-0.72 eV/atom
Br₂Hf₂, (2BrHf-2)	-0.33 eV/atom

Bulk crystals from OQMD123
Br₆Hf₂	-1.11 eV/atom
Br₄	0.00 eV/atom
Hf₂	0.00 eV/atom

C_ij (N/m)	xx	yy	xy
xx	83.51	14.79	0.01
yy	14.38	83.34	0.01
xy	0.00	0.00	69.15

Stiffness tensor eigenvalues
Eigenvalue 0	68.85 N/m
Eigenvalue 1	69.15 N/m
Eigenvalue 2	98.01 N/m

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

D_VB (eV)	xx	yy	xy
Γ	5.70	5.67	-0.00
M	0.90	3.22	-1.98
K	0.02	0.01	0.00
k_VBM	0.02	0.01	0.00

	xx	yy	xy
Band Gap	2.66	1.82	0.73

D_CB (eV)	xx	yy	xy
Γ	-0.93	-1.01	-0.00
M	0.52	-1.79	1.92
K	0.02	-0.00	-0.00
k_CBM	2.68	1.83	0.73

Property (VBM)	Value
Min eff. mass	0.35 m₀
Max eff. mass	0.35 m₀
DOS eff. mass	0.35 m₀
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 149.2 meV
Distance to barrier	> 0.0206 Å^-1

Property (CBM)	Value
Min eff. mass	0.59 m₀
Max eff. mass	0.87 m₀
DOS eff. mass	0.71 m₀
Crystal coordinates	[0.130, 0.130]
Warping parameter	0.000
Barrier height	> 61.2 meV
Distance to barrier	> 0.021 Å^-1

Property	Value
KVP: Band gap (HSE06) [eV]	1.23
KVP: Direct band gap (HSE06) [eV]	2.10
Valence band maximum wrt. vacuum level (HSE06)	-3.50 eV
Conduction band minimum wrt. vacuum level (HSE06)	-2.28 eV

Property	Value
Band gap (G₀W₀) [eV]	1.76
Direct band gap (G₀W₀) [eV]	2.56
Valence band maximum wrt. vacuum level (G₀W₀)	-3.98 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-2.22 eV

Z^Hf_ij	u_x	u_y	u_z
P_x	1.26	-0.00	0.00
P_y	-0.00	1.26	-0.00
P_z	-0.00	0.00	0.29

Z^Br_ij	u_x	u_y	u_z
P_x	-0.63	0.00	-0.00
P_y	-0.00	-0.63	0.00
P_z	-0.00	0.00	-0.15

Z^Br_ij	u_x	u_y	u_z
P_x	-0.63	0.00	0.00
P_y	-0.00	-0.63	-0.00
P_z	0.00	-0.00	-0.15

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]	5.195
Static interband polarizability at (y) [Å]	5.195
Static interband polarizability at (z) [Å]	0.404
Plasma frequency (x) [Å^0.5]	0.000
Plasma frequency (y) [Å^0.5]	0.000

Static polarizability	[Å]
Phonons only (x)	0.26
Phonons only (y)	0.26
Phonons only (z)	0.01
Total (phonons + electrons) (x)	5.46
Total (phonons + electrons) (y)	5.46
Total (phonons + electrons) (z)	0.41

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	120.5	2
Mode 3	162.2	1
Mode 4	164.4	2
Mode 5	233.	1

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.81

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

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

c^clamped_ij (e/Å^dim-1)	xx	yy	xy
x	-0.00	-0.00	-0.04
y	-0.04	0.04	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	1HfBr2-1
Number of atoms	3
Number of species	2
Formula	HfBr₂
Reduced formula	HfBr₂
Stoichiometry	AB₂
Unit cell area [Å²]	10.610
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/HfBr2/HfBr2-84e9162c0c53
Old uid	HfBr2-84e9162c0c53
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	0.732
gap_dir	1.548
gap_dir_nosoc	1.622
Vacuum level [eV]	3.986
Fermi level [eV]	0.995
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.226
gap_dir_hse	2.101
vbm_hse	0.484
cbm_hse	1.711

Miscellaneous details
Band gap (G₀W₀) [eV]	1.759
gap_dir_gw	2.563
vbm_gw	0.002
cbm_gw	1.761
E_B	0.808
Static interband polarizability at (x) [Å]	5.195
Static interband polarizability at (y) [Å]	5.195
Static interband polarizability at (z) [Å]	0.404
Static polarizability (phonons) (x) [Å]	0.264
Static polarizability (phonons + electrons) (x) [Å]	5.459
Static polarizability (phonons) (y) [Å]	0.264
Static polarizability (phonons + electrons) (y) [Å]	5.458
Static polarizability (phonons) (z) [Å]	0.007
Static polarizability (phonons + electrons) (z) [Å]	0.411
Plasma frequency (x) [Å^0.5]	0.000
Plasma frequency (y) [Å^0.5]	0.000
Energy [eV]	-14.145
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]	0.007
Heat of formation [eV/atom]	-1.157

Atoms: HfBr2

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