Atoms: Zr₂I₆

Structure info
Layer group	p-62m
Layer group number	79
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.126
Heat of formation [eV/atom]	-0.864
Dynamically stable	Yes

Basic properties
Magnetic state	FM
Band gap [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	7.100	-0.000	0.000	Yes
2	-3.550	6.148	0.000	Yes
3	0.000	0.000	18.707	No

Lengths [Å]	7.100	7.100	18.707
Angles [°]	90.000	90.000	120.000

Convex hull

Zr2I6 (2ZrI3-2)
Heat of formation [eV/atom]	-0.86
Energy above convex hull [eV/atom]	0.13

Monolayers from C2DB
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
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
I12Zr4	-0.99 eV/atom
I16Zr4	-0.93 eV/atom
I8Zr4	-0.91 eV/atom
I4	0.00 eV/atom
Zr2	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	15.52	1.04	0.02
yy	1.14	15.29	0.01
xy	-0.00	-0.00	14.48

Stiffness tensor eigenvalues
Eigenvalue 0	14.32 N/m
Eigenvalue 1	14.48 N/m
Eigenvalue 2	16.50 N/m

Phonons

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

Electronic band structure and density of states

Fermi surface

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	7.149
Static interband polarizability at (y) [Å]	7.149
Static interband polarizability at (z) [Å]	0.431
Plasma frequency (x) [Å0.5]	1.434
Plasma frequency (y) [Å0.5]	1.434

Bader-charge analysis

#	Chemical symbol	Charges [|e|]
0	Zr	1.59
1	Zr	1.59
2	I	-0.53
3	I	-0.53
4	I	-0.53
5	I	-0.53
6	I	-0.53
7	I	-0.53

Miscellaneous

Miscellaneous details
Unique ID	2ZrI3-2
Number of atoms	8
Number of species	2
Formula	Zr2I6
Reduced formula	ZrI3
Stoichiometry	AB3
Unit cell area [Å2]	43.650
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrI3/Zr2I6-c24a780cd241
Magnetic state	FM
Spin axis	z
Old uid	Zr2I6-c24a780cd241
Inversion symmetry	No
Layer group	p-62m
Layer group number	79
Structure origin	original03-18

Miscellaneous details
Band gap [eV]	0.000
gap_dir	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.418
Fermi level [eV]	-0.623
minhessianeig	-0.000
Dynamically stable	Yes
Static interband polarizability at (x) [Å]	7.149
Static interband polarizability at (y) [Å]	7.149
Static interband polarizability at (z) [Å]	0.431
Plasma frequency (x) [Å0.5]	1.434
Plasma frequency (y) [Å0.5]	1.434
Energy [eV]	-30.590
Energy above convex hull [eV/atom]	0.126
Heat of formation [eV/atom]	-0.864