Atoms: ClHfI

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

Stability
Energy above convex hull [eV/atom]	0.140
Heat of formation [eV/atom]	-1.032
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.814
Band gap (HSE06) [eV]	1.295
Band gap (G₀W₀) [eV]	1.783

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.578	-0.000	0.000	Yes
2	-1.789	3.098	0.000	Yes
3	-0.000	0.000	18.232	No

Lengths [Å]	3.578	3.578	18.232
Angles [°]	90.000	90.000	120.000

Convex hull

ClHfI (1ClHfI-1)
Heat of formation [eV/atom]	-1.03
Energy above convex hull [eV/atom]	0.14

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
ClHfI, (1ClHfI-1)	-1.03 eV/atom
ClHfI, (1ClHfI-2)	-0.90 eV/atom
Hf2I6, (2HfI3-1)	-0.78 eV/atom
Hf2I6, (2HfI3-2)	-0.74 eV/atom
Hf2I4, (2HfI2-1)	-0.73 eV/atom
HfI2, (1HfI2-1)	-0.67 eV/atom
HfI2, (1HfI2-2)	-0.55 eV/atom
Cl2Hf2, (2ClHf-2)	-0.47 eV/atom
Hf2I2, (2HfI-1)	-0.42 eV/atom
HfI2, (1HfI2-3)	-0.20 eV/atom
Hf2I2, (2HfI-2)	-0.16 eV/atom

Bulk crystals from OQMD123
Cl8Hf2	-1.84 eV/atom
Hf4I16	-0.93 eV/atom
Hf2I6	-0.89 eV/atom
Cl8I8	-0.16 eV/atom
Cl4	0.00 eV/atom
Hf2	0.00 eV/atom
I4	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	80.33	13.28	0.00
yy	13.24	80.28	0.00
xy	0.00	0.00	67.61

Stiffness tensor eigenvalues
Eigenvalue 0	67.04 N/m
Eigenvalue 1	67.61 N/m
Eigenvalue 2	93.57 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	5.20	5.20	-0.00
M	0.76	2.72	-1.64
K	0.27	0.28	-0.00
kVBM	0.27	0.28	-0.00

	xx	yy	xy
Band Gap	1.54	1.23	-0.30

DCB (eV)	xx	yy	xy
Γ	-1.44	-1.48	0.00
M	1.93	0.75	0.93
K	-1.23	-1.23	-0.00
kCBM	1.81	1.51	-0.30

Band structure and DOS

Effective masses

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	> 123.6 meV
Distance to barrier	> 0.0202 Å-1

Property (CBM)	Value
Min eff. mass	0.72 m0
Max eff. mass	0.86 m0
DOS eff. mass	0.79 m0
Crystal coordinates	[0.140, 0.140]
Warping parameter	0.000
Barrier height	> 55.5 meV
Distance to barrier	> 0.0205 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.29
KVP: Direct band gap (HSE06) [eV]	1.99
Valence band maximum wrt. vacuum level (HSE06)	-3.57 eV
Conduction band minimum wrt. vacuum level (HSE06)	-2.28 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	1.78
Direct band gap (G₀W₀) [eV]	2.42
Valence band maximum wrt. vacuum level (G₀W₀)	-4.03 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-2.25 eV

Born charges

ZHfij	ux	uy	uz
Px	1.04	-0.00	-0.00
Py	-0.00	1.04	0.00
Pz	-0.00	0.00	0.27

ZIij	ux	uy	uz
Px	-0.11	0.00	-0.00
Py	0.00	-0.11	0.00
Pz	-0.00	0.00	-0.09

ZClij	ux	uy	uz
Px	-0.92	0.00	0.00
Py	0.00	-0.92	-0.00
Pz	-0.00	-0.00	-0.18

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]	5.558
Static interband polarizability at (y) [Å]	5.558
Static interband polarizability at (z) [Å]	0.408
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.30
Phonons only (y)	0.30
Phonons only (z)	0.01
Total (phonons + electrons) (x)	5.86
Total (phonons + electrons) (y)	5.86
Total (phonons + electrons) (z)	0.42

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	119.3	2
Mode 3	161.1	1
Mode 4	193.	2
Mode 5	272.4	1

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.74

Bader charges

#	Chemical symbol	Charges [|e|]
0	Hf	1.30
1	Cl	-0.72
2	I	-0.58

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	-0.01
y	-0.01	0.01	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	-0.01	-0.01	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	1ClHfI-1
Number of atoms	3
Number of species	3
Formula	ClHfI
Reduced formula	ClHfI
Stoichiometry	ABC
Unit cell area [Å2]	11.085
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/ClHfI/ClHfI-d3756ea15451
Old uid	ClHfI-d3756ea15451
Inversion symmetry	No
Layer group	p3m1
Layer group number	69
Structure origin	janus10-19
Band gap [eV]	0.814
gap_dir	1.460
gap_dir_nosoc	1.556
Vacuum level [eV]	4.289
Fermi level [eV]	1.250
minhessianeig	0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.295
gap_dir_hse	1.988
vbm_hse	0.717
cbm_hse	2.011

Miscellaneous details
Band gap (G₀W₀) [eV]	1.783
gap_dir_gw	2.419
vbm_gw	0.260
cbm_gw	2.043
E_B	0.739
Static interband polarizability at (x) [Å]	5.558
Static interband polarizability at (y) [Å]	5.558
Static interband polarizability at (z) [Å]	0.408
Static polarizability (phonons) (x) [Å]	0.301
Static polarizability (phonons + electrons) (x) [Å]	5.859
Static polarizability (phonons) (y) [Å]	0.301
Static polarizability (phonons + electrons) (y) [Å]	5.859
Static polarizability (phonons) (z) [Å]	0.008
Static polarizability (phonons + electrons) (z) [Å]	0.416
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-13.866
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]	0.140
Heat of formation [eV/atom]	-1.032