1HfCl2-1

Atoms: HfCl₂ 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]	-1.540
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.908
Band gap (HSE06) [eV]	1.471
Band gap (G₀W₀) [eV]	2.092

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.349	0.000	0.000	Yes
2	-1.675	2.901	0.000	Yes
3	0.000	0.000	18.460	No

Lengths [Å]	3.349	3.349	18.460
Angles [°]	90.000	90.000	120.000

HfCl₂ (1HfCl2-1)
Heat of formation [eV/atom]	-1.54
Energy above convex hull [eV/atom]	0.01

Monolayers from C2DB
Hf₂Cl₆, (2HfCl3-1)	-1.64 eV/atom
Hf₂Cl₆, (2HfCl3-2)	-1.61 eV/atom
HfCl₂, (1HfCl2-1)	-1.54 eV/atom
Hf₂Cl₄, (2HfCl2-1)	-1.50 eV/atom
HfCl₂, (1HfCl2-2)	-1.41 eV/atom
Cl₂Hf₂, (2ClHf-1)	-1.18 eV/atom
HfCl₂, (1HfCl2-3)	-1.10 eV/atom
Cl₂Hf₂, (2ClHf-2)	-0.47 eV/atom

Bulk crystals from OQMD123
Cl₈Hf₂	-1.84 eV/atom
Cl₄	0.00 eV/atom
Hf₂	0.00 eV/atom

C_ij (N/m)	xx	yy	xy
xx	95.53	16.39	-0.01
yy	16.78	94.86	-0.01
xy	0.00	0.00	79.05

Stiffness tensor eigenvalues
Eigenvalue 0	78.61 N/m
Eigenvalue 1	79.05 N/m
Eigenvalue 2	111.78 N/m

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

D_VB (eV)	xx	yy	xy
Γ	6.34	6.47	-0.02
M	1.29	4.01	-2.26
K	-0.17	-0.12	-0.02
k_VBM	-0.17	-0.12	-0.02

	xx	yy	xy
Band Gap	1.23	4.04	0.06

D_CB (eV)	xx	yy	xy
Γ	-0.42	-0.34	-0.02
M	0.54	-1.89	2.07
K	-0.33	-0.23	-0.02
k_CBM	1.06	3.92	0.03

Property (VBM)	Value
Min eff. mass	0.38 m₀
Max eff. mass	0.38 m₀
DOS eff. mass	0.38 m₀
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 246.0 meV
Distance to barrier	> 0.0287 Å^-1

Property (CBM)	Value
Min eff. mass	0.62 m₀
Max eff. mass	0.99 m₀
DOS eff. mass	0.78 m₀
Crystal coordinates	[0.117, 0.117]
Warping parameter	0.000
Barrier height	> 84.8 meV
Distance to barrier	> 0.0289 Å^-1

Property	Value
KVP: Band gap (HSE06) [eV]	1.47
KVP: Direct band gap (HSE06) [eV]	2.34
Valence band maximum wrt. vacuum level (HSE06)	-3.88 eV
Conduction band minimum wrt. vacuum level (HSE06)	-2.41 eV

Property	Value
Band gap (G₀W₀) [eV]	2.09
Direct band gap (G₀W₀) [eV]	2.88
Valence band maximum wrt. vacuum level (G₀W₀)	-4.37 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-2.28 eV

Z^Hf_ij	u_x	u_y	u_z
P_x	1.54	-0.00	0.00
P_y	0.00	1.54	0.00
P_z	-0.00	0.00	0.35

Z^Cl_ij	u_x	u_y	u_z
P_x	-0.77	0.00	-0.00
P_y	0.00	-0.77	0.00
P_z	0.00	0.00	-0.18

Z^Cl_ij	u_x	u_y	u_z
P_x	-0.77	0.00	0.00
P_y	0.00	-0.77	-0.00
P_z	-0.00	-0.00	-0.18

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]	4.367
Static interband polarizability at (y) [Å]	4.367
Static interband polarizability at (z) [Å]	0.355
Plasma frequency (x) [Å^0.5]	0.000
Plasma frequency (y) [Å^0.5]	0.000

Static polarizability	[Å]
Phonons only (x)	0.40
Phonons only (y)	0.39
Phonons only (z)	0.01
Total (phonons + electrons) (x)	4.76
Total (phonons + electrons) (y)	4.76
Total (phonons + electrons) (z)	0.37

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	192.5	2
Mode 3	223.6	2
Mode 4	260.3	1
Mode 5	323.5	1

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.91

#	Chemical symbol	Charges [\|e\|]
0	Hf	1.38
1	Cl	-0.69
2	Cl	-0.69

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	-0.05
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	1HfCl2-1
Number of atoms	3
Number of species	2
Formula	HfCl₂
Reduced formula	HfCl₂
Stoichiometry	AB₂
Unit cell area [Å²]	9.715
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/HfCl2/HfCl2-864f8b497185
Old uid	HfCl2-864f8b497185
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	0.908
gap_dir	1.723
gap_dir_nosoc	1.795
Vacuum level [eV]	4.035
Fermi level [eV]	0.790
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.471
gap_dir_hse	2.343
vbm_hse	0.157
cbm_hse	1.628

Miscellaneous details
Band gap (G₀W₀) [eV]	2.092
gap_dir_gw	2.880
vbm_gw	-0.338
cbm_gw	1.754
E_B	0.914
Static interband polarizability at (x) [Å]	4.367
Static interband polarizability at (y) [Å]	4.367
Static interband polarizability at (z) [Å]	0.355
Static polarizability (phonons) (x) [Å]	0.398
Static polarizability (phonons + electrons) (x) [Å]	4.764
Static polarizability (phonons) (y) [Å]	0.395
Static polarizability (phonons + electrons) (y) [Å]	4.762
Static polarizability (phonons) (z) [Å]	0.011
Static polarizability (phonons + electrons) (z) [Å]	0.366
Plasma frequency (x) [Å^0.5]	0.000
Plasma frequency (y) [Å^0.5]	0.000
Energy [eV]	-15.696
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]	-1.540

Atoms: HfCl2

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