Atoms: ZrCl₂

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
COD id of parent bulk structure	COD 1530902

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-1.705
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.981
Band gap (HSE06) [eV]	1.500
Band gap (G₀W₀) [eV]	1.993

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.410	0.000	0.000	Yes
2	-1.705	2.953	0.000	Yes
3	0.000	0.000	18.416	No

Lengths [Å]	3.410	3.410	18.416
Angles [°]	90.000	90.000	120.000

Convex hull

ZrCl2 (1ZrCl2-1)
Heat of formation [eV/atom]	-1.71
Energy above convex hull [eV/atom]	0.00

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
Cl12Zr13, (1Cl12Zr13-1)	-1.14 eV/atom
Cl12Zr14, (2Cl6Zr7-1)	-1.03 eV/atom
Cl2Zr2, (2ClZr-3)	-0.74 eV/atom
Cl2Zr2, (2ClZr-4)	-0.58 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
Cl4	0.00 eV/atom
Zr2	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	82.91	14.62	0.00
yy	14.55	82.71	0.00
xy	0.00	0.00	68.95

Stiffness tensor eigenvalues
Eigenvalue 0	68.22 N/m
Eigenvalue 1	68.95 N/m
Eigenvalue 2	97.40 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	5.21	5.23	0.00
M	0.77	3.53	-2.29
K	-0.99	-0.98	0.00
kVBM	-0.99	-0.98	0.00

	xx	yy	xy
Band Gap	0.97	4.99	-0.00

DCB (eV)	xx	yy	xy
Γ	-0.28	-0.24	-0.00
M	-0.11	-2.17	1.69
K	-6.18	-6.17	0.00
kCBM	-0.02	4.01	0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.43 m0
Max eff. mass	0.43 m0
DOS eff. mass	0.43 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 129.9 meV
Distance to barrier	> 0.0212 Å-1

Property (CBM)	Value
Min eff. mass	0.75 m0
Max eff. mass	1.35 m0
DOS eff. mass	1.01 m0
Crystal coordinates	[0.104, 0.104]
Warping parameter	0.000
Barrier height	> 41.2 meV
Distance to barrier	> 0.0213 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.50
KVP: Direct band gap (HSE06) [eV]	2.16
Valence band maximum wrt. vacuum level (HSE06)	-4.07 eV
Conduction band minimum wrt. vacuum level (HSE06)	-2.57 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	1.99
Direct band gap (G₀W₀) [eV]	2.56
Valence band maximum wrt. vacuum level (G₀W₀)	-4.43 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-2.44 eV

Born charges

ZZrij	ux	uy	uz
Px	1.18	-0.00	0.00
Py	0.00	1.18	0.00
Pz	0.00	0.00	0.35

ZClij	ux	uy	uz
Px	-0.59	0.00	-0.00
Py	-0.00	-0.59	0.00
Pz	0.00	0.00	-0.17

ZClij	ux	uy	uz
Px	-0.59	0.00	0.00
Py	-0.00	-0.59	-0.00
Pz	-0.00	-0.00	-0.17

Second harmonic generation

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

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	5.127
Static interband polarizability at (y) [Å]	5.127
Static interband polarizability at (z) [Å]	0.356
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.21
Phonons only (y)	0.22
Phonons only (z)	0.01
Total (phonons + electrons) (x)	5.34
Total (phonons + electrons) (y)	5.34
Total (phonons + electrons) (z)	0.37

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	195.8	2
Mode 3	258.4	2
Mode 4	265.4	1
Mode 5	355.5	1

Optical absorption (BSE and RPA)

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

Bader charges

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

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	-0.02
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	-0.06
y	-0.06	0.06	0.00
z	-0.00	-0.00	-0.00

Shift current

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

Miscellaneous details
Unique ID	1ZrCl2-1
Number of atoms	3
Number of species	2
Formula	ZrCl2
Reduced formula	ZrCl2
Stoichiometry	AB2
Unit cell area [Å2]	10.071
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrCl2/ZrCl2-dc09b7c396eb
Old uid	ZrCl2-dc09b7c396eb
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	0.981
gap_dir	1.580
gap_dir_nosoc	1.590
Vacuum level [eV]	3.919
Fermi level [eV]	0.399
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.500
gap_dir_hse	2.157
vbm_hse	-0.152
cbm_hse	1.349

Miscellaneous details
Band gap (G₀W₀) [eV]	1.993
gap_dir_gw	2.564
vbm_gw	-0.512
cbm_gw	1.481
E_B	0.909
Static interband polarizability at (x) [Å]	5.127
Static interband polarizability at (y) [Å]	5.127
Static interband polarizability at (z) [Å]	0.356
Static polarizability (phonons) (x) [Å]	0.213
Static polarizability (phonons + electrons) (x) [Å]	5.340
Static polarizability (phonons) (y) [Å]	0.216
Static polarizability (phonons + electrons) (y) [Å]	5.344
Static polarizability (phonons) (z) [Å]	0.010
Static polarizability (phonons + electrons) (z) [Å]	0.367
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-16.088
COD id of parent bulk structure	COD 1530902
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]	0.000
Heat of formation [eV/atom]	-1.705