Atoms: BrClHf

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

Stability
Energy above convex hull [eV/atom]	0.018
Heat of formation [eV/atom]	-1.337
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.832
Band gap (HSE06) [eV]	1.361
Band gap (G₀W₀) [eV]	1.926

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.430	-0.000	0.000	Yes
2	-1.715	2.970	0.000	Yes
3	0.000	0.000	18.232	No

Lengths [Å]	3.430	3.430	18.232
Angles [°]	90.000	90.000	120.000

Convex hull

BrClHf (1BrClHf-1)
Heat of formation [eV/atom]	-1.34
Energy above convex hull [eV/atom]	0.02

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
BrClHf, (1BrClHf-1)	-1.34 eV/atom
Br2Cl2Hf2, (2BrClHf-1)	-1.32 eV/atom
Hf2Br6, (2HfBr3-1)	-1.26 eV/atom
Hf2Br6, (2HfBr3-2)	-1.22 eV/atom
BrClHf, (1BrClHf-2)	-1.21 eV/atom
Cl2Hf2, (2ClHf-1)	-1.18 eV/atom
Hf2Br4, (2HfBr2-1)	-1.16 eV/atom
HfBr2, (1HfBr2-1)	-1.16 eV/atom
HfCl2, (1HfCl2-3)	-1.10 eV/atom
HfBr2, (1HfBr2-2)	-1.03 eV/atom
Br2Hf2, (2BrHf-1)	-0.87 eV/atom
HfBr2, (1HfBr2-3)	-0.72 eV/atom
Cl2Hf2, (2ClHf-2)	-0.47 eV/atom
Br2Hf2, (2BrHf-2)	-0.33 eV/atom

Bulk crystals from OQMD123
Cl8Hf2	-1.84 eV/atom
Br6Hf2	-1.11 eV/atom
Br4	0.00 eV/atom
Cl4	0.00 eV/atom
Hf2	0.00 eV/atom
Br4Cl6	0.10 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	88.41	15.20	-0.00
yy	15.21	88.20	0.00
xy	0.00	0.00	73.73

Stiffness tensor eigenvalues
Eigenvalue 0	73.10 N/m
Eigenvalue 1	73.73 N/m
Eigenvalue 2	103.51 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	6.11	6.13	0.00
M	1.10	3.60	-2.08
K	-0.01	-0.01	0.00
kVBM	-0.01	-0.01	0.00

	xx	yy	xy
Band Gap	1.70	3.39	0.00

DCB (eV)	xx	yy	xy
Γ	-0.65	-0.63	0.00
M	0.87	-1.14	1.65
K	-0.30	-0.28	0.00
kCBM	1.69	3.38	0.00

Band structure and DOS

Effective masses

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	> 235.4 meV
Distance to barrier	> 0.0281 Å-1

Property (CBM)	Value
Min eff. mass	0.62 m0
Max eff. mass	0.91 m0
DOS eff. mass	0.75 m0
Crystal coordinates	[0.125, 0.125]
Warping parameter	0.000
Barrier height	> 81.3 meV
Distance to barrier	> 0.0282 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.36
KVP: Direct band gap (HSE06) [eV]	2.22
Valence band maximum wrt. vacuum level (HSE06)	-3.69 eV
Conduction band minimum wrt. vacuum level (HSE06)	-2.33 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	1.93
Direct band gap (G₀W₀) [eV]	2.72
Valence band maximum wrt. vacuum level (G₀W₀)	-4.18 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-2.25 eV

Born charges

ZHfij	ux	uy	uz
Px	1.41	-0.00	0.00
Py	0.00	1.41	-0.00
Pz	0.00	0.00	0.33

ZClij	ux	uy	uz
Px	-0.83	0.00	-0.00
Py	0.00	-0.83	0.00
Pz	0.00	0.00	-0.18

ZBrij	ux	uy	uz
Px	-0.58	0.00	0.00
Py	-0.00	-0.58	-0.00
Pz	-0.00	-0.00	-0.15

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]	4.764
Static interband polarizability at (y) [Å]	4.764
Static interband polarizability at (z) [Å]	0.379
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.35
Phonons only (y)	0.34
Phonons only (z)	0.01
Total (phonons + electrons) (x)	5.11
Total (phonons + electrons) (y)	5.11
Total (phonons + electrons) (z)	0.39

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	140.7	2
Mode 3	192.2	1
Mode 4	206.	2
Mode 5	292.3	1

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.85

Bader charges

#	Chemical symbol	Charges [|e|]
0	Hf	1.34
1	Br	-0.63
2	Cl	-0.70

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	0.01
y	0.02	-0.02	0.00
z	-0.00	-0.00	-0.00

cclampedij (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

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	1BrClHf-1
Number of atoms	3
Number of species	3
Formula	BrClHf
Reduced formula	BrClHf
Stoichiometry	ABC
Unit cell area [Å2]	10.189
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrClHf/BrClHf-72257f9ad66d
Old uid	BrClHf-72257f9ad66d
Inversion symmetry	No
Layer group	p3m1
Layer group number	69
Structure origin	janus10-19
Band gap [eV]	0.832
gap_dir	1.632
gap_dir_nosoc	1.704
Vacuum level [eV]	4.077
Fermi level [eV]	0.962
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.361
gap_dir_hse	2.217
vbm_hse	0.384
cbm_hse	1.744

Miscellaneous details
Band gap (G₀W₀) [eV]	1.926
gap_dir_gw	2.718
vbm_gw	-0.102
cbm_gw	1.824
E_B	0.845
Static interband polarizability at (x) [Å]	4.764
Static interband polarizability at (y) [Å]	4.764
Static interband polarizability at (z) [Å]	0.379
Static polarizability (phonons) (x) [Å]	0.345
Static polarizability (phonons + electrons) (x) [Å]	5.109
Static polarizability (phonons) (y) [Å]	0.344
Static polarizability (phonons + electrons) (y) [Å]	5.108
Static polarizability (phonons) (z) [Å]	0.009
Static polarizability (phonons + electrons) (z) [Å]	0.389
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-14.887
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]	0.018
Heat of formation [eV/atom]	-1.337