Atoms: ClIZr

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

Stability
Energy above convex hull [eV/atom]	0.080
Heat of formation [eV/atom]	-1.228
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.877
Band gap (HSE06) [eV]	1.317
Band gap (G₀W₀) [eV]	1.744

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.636	-0.000	0.000	Yes
2	-1.818	3.149	0.000	Yes
3	-0.000	0.000	18.232	No

Lengths [Å]	3.636	3.636	18.232
Angles [°]	90.000	90.000	120.000

Convex hull

ClIZr (1ClIZr-1)
Heat of formation [eV/atom]	-1.23
Energy above convex hull [eV/atom]	0.08

Monolayers from C2DB
Zr2Cl6, (2ZrCl3-1)	-1.74 eV/atom
Zr2Cl6, (2ZrCl3-2)	-1.71 eV/atom
ZrCl2, (1ZrCl2-1)	-1.71 eV/atom
Zr2Cl4, (2ZrCl2-1)	-1.68 eV/atom
ZrCl2, (1ZrCl2-2)	-1.60 eV/atom
Zr9Cl16, (1Zr9Cl16-1)	-1.48 eV/atom
Zr10Cl16, (2Zr5Cl8-1)	-1.46 eV/atom
Cl2Zr2, (2ClZr-1)	-1.33 eV/atom
Cl2Zr2, (2ClZr-2)	-1.27 eV/atom
ZrCl2, (1ZrCl2-3)	-1.24 eV/atom
Cl2I2Zr2, (2ClIZr-1)	-1.24 eV/atom
ClIZr, (1ClIZr-1)	-1.23 eV/atom
Cl12Zr13, (1Cl12Zr13-1)	-1.14 eV/atom
ClIZr, (1ClIZr-2)	-1.12 eV/atom
Cl12Zr14, (2Cl6Zr7-1)	-1.03 eV/atom
Zr2I4, (2ZrI2-1)	-0.91 eV/atom
Zr2I6, (2ZrI3-1)	-0.90 eV/atom
ZrI2, (1ZrI2-1)	-0.88 eV/atom
Zr2I6, (2ZrI3-2)	-0.86 eV/atom
ZrI2, (1ZrI2-2)	-0.77 eV/atom
Cl2Zr2, (2ClZr-3)	-0.74 eV/atom
Cl2Zr2, (2ClZr-4)	-0.58 eV/atom
I2Zr2, (2IZr-1)	-0.54 eV/atom
ZrI2, (1ZrI2-3)	-0.42 eV/atom
I2Zr2, (2IZr-2)	-0.39 eV/atom
I2Zr2, (2IZr-3)	-0.09 eV/atom

Bulk crystals from OQMD123
Cl8Zr2	-1.84 eV/atom
Cl6Zr2	-1.79 eV/atom
Cl2Zr	-1.69 eV/atom
Cl2Zr2	-1.31 eV/atom
I12Zr4	-0.99 eV/atom
I16Zr4	-0.93 eV/atom
I8Zr4	-0.91 eV/atom
Cl8I8	-0.16 eV/atom
Cl4	0.00 eV/atom
I4	0.00 eV/atom
Zr2	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	72.00	12.37	-0.00
yy	12.19	72.03	-0.00
xy	0.00	0.00	60.17

Stiffness tensor eigenvalues
Eigenvalue 0	59.74 N/m
Eigenvalue 1	60.17 N/m
Eigenvalue 2	84.30 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	3.89	3.86	0.00
M	0.24	2.23	-1.69
K	-0.84	-0.84	0.00
kVBM	-0.84	-0.84	0.00

	xx	yy	xy
Band Gap	2.41	1.68	-0.63

DCB (eV)	xx	yy	xy
Γ	-1.23	-1.28	0.00
M	0.65	-0.41	0.84
K	-5.42	-5.42	0.00
kCBM	1.57	0.84	-0.63

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.49 m0
Max eff. mass	0.49 m0
DOS eff. mass	0.49 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 104.3 meV
Distance to barrier	> 0.0199 Å-1

Property (CBM)	Value
Min eff. mass	0.75 m0
Max eff. mass	1.13 m0
DOS eff. mass	0.92 m0
Crystal coordinates	[0.135, 0.135]
Warping parameter	0.000
Barrier height	> 48.5 meV
Distance to barrier	> 0.0199 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.32
KVP: Direct band gap (HSE06) [eV]	1.93
Valence band maximum wrt. vacuum level (HSE06)	-3.72 eV
Conduction band minimum wrt. vacuum level (HSE06)	-2.41 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	1.74
Direct band gap (G₀W₀) [eV]	2.27
Valence band maximum wrt. vacuum level (G₀W₀)	-4.07 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-2.33 eV

Born charges

ZZrij	ux	uy	uz
Px	0.64	-0.00	-0.00
Py	-0.00	0.64	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	-0.08

ZClij	ux	uy	uz
Px	-0.75	0.00	0.00
Py	0.00	-0.75	-0.00
Pz	-0.00	-0.00	-0.19

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]	6.220
Static interband polarizability at (y) [Å]	6.220
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)	0.19
Phonons only (y)	0.19
Phonons only (z)	0.01
Total (phonons + electrons) (x)	6.41
Total (phonons + electrons) (y)	6.41
Total (phonons + electrons) (z)	0.42

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	129.9	2
Mode 3	176.1	1
Mode 4	223.	2
Mode 5	300.5	1

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.80

Bader charges

#	Chemical symbol	Charges [|e|]
0	Zr	1.29
1	Cl	-0.72
2	I	-0.57

Piezoelectric tensor

cij (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

cclampedij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	-0.06
y	-0.06	0.06	-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	1ClIZr-1
Number of atoms	3
Number of species	3
Formula	ClIZr
Reduced formula	ClIZr
Stoichiometry	ABC
Unit cell area [Å2]	11.449
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/ClIZr/ClIZr-73202b4b7837
Old uid	ClIZr-73202b4b7837
Inversion symmetry	No
Layer group	p3m1
Layer group number	69
Structure origin	janus10-19
Band gap [eV]	0.877
gap_dir	1.433
gap_dir_nosoc	1.451
Vacuum level [eV]	4.162
Fermi level [eV]	0.888
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.317
gap_dir_hse	1.934
vbm_hse	0.438
cbm_hse	1.755

Miscellaneous details
Band gap (G₀W₀) [eV]	1.744
gap_dir_gw	2.271
vbm_gw	0.089
cbm_gw	1.833
E_B	0.800
Static interband polarizability at (x) [Å]	6.220
Static interband polarizability at (y) [Å]	6.220
Static interband polarizability at (z) [Å]	0.408
Static polarizability (phonons) (x) [Å]	0.188
Static polarizability (phonons + electrons) (x) [Å]	6.408
Static polarizability (phonons) (y) [Å]	0.185
Static polarizability (phonons + electrons) (y) [Å]	6.406
Static polarizability (phonons) (z) [Å]	0.008
Static polarizability (phonons + electrons) (z) [Å]	0.415
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-14.352
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]	0.080
Heat of formation [eV/atom]	-1.228