Overview: PtI₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.267
Heat of formation [eV/atom]	0.099
Dynamically stable	No

Basic properties
Magnetic	No
Out-of-plane dipole [e Å/unit cell]	-0.000
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.086	-0.000	0.000	Yes
2	-2.043	3.539	0.000	Yes
3	-0.000	0.000	18.073	No

Lengths [Å]	4.086	4.086	18.073
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	72
Layer group	p-3m1
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	PtI2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	14.458
Thickness [Å]	3.084

Stability

Convex hull

PtI2 (1PtI2-1)
Heat of formation [eV/atom]	0.10
Energy above convex hull [eV/atom]	0.27

Monolayers from C2DB
Pt4I8 (4PtI2-1)	-0.17 eV/atom
Pt2I4 (2PtI2-1)	-0.13 eV/atom
Pt2I2 (2IPt-1)	-0.10 eV/atom
Pt2I6 (2PtI3-1)	-0.09 eV/atom
PtI2, (1PtI2-1)	0.10 eV/atom
Pt2I6 (2PtI3-2)	0.14 eV/atom
Pt2I2 (2IPt-2)	0.15 eV/atom
PtI2 (1PtI2-2)	0.15 eV/atom
Pt2I2 (2IPt-3)	0.32 eV/atom
PtI2 (1PtI2-3)	0.34 eV/atom
Pt2I2 (2IPt-4)	0.36 eV/atom

Bulk crystals from OQMD123
Pt4I8	-0.16 eV/atom
Pt4I12	-0.15 eV/atom
Pt8I32	-0.13 eV/atom
I4	0.00 eV/atom
Pt	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-1.41

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	-128.85	184.22	-0.03
yy	141.58	-102.12	-0.09
xy	-0.00	0.00	-418.72

Stiffness tensor eigenvalues
Eigenvalue 0	-418.72 N/m
Eigenvalue 1	-277.53 N/m
Eigenvalue 2	46.56 N/m

Electronic bands

Band structure and DOS (PBE)

Properties [eV]
Band gap	0.000
Direct band gap	0.000
Vacuum level shift	-0.000
Fermi level wrt. vacuum	-4.468

Fermi surface

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pt	-0.03
1	I	0.01
2	I	0.01

Optical polarizability

Properties
Interband polarizability (x) [Å]	53.726
Interband polarizability (y) [Å]	53.726
Interband polarizability (z) [Å]	0.481
Plasma frequency (x) [eV Å0.5]	7.091
Plasma frequency (y) [eV Å0.5]	7.091

Miscellaneous

Miscellaneous details
Unique ID	1PtI2-1
Number of atoms	3
Number of species	2
Formula	PtI2
Reduced formula	PtI2
Stoichiometry	AB2
Unit cell area [Å2]	14.458
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtI2/PtI2-3b7f037b9694
Old uid	PtI2-3b7f037b9694
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.084
Structure origin	original03-18
Band gap [eV]	0.000
Direct band gap [eV]	0.000

Miscellaneous details
gap_dir_nosoc	0.000
Vacuum level [eV]	3.688
Fermi level wrt. vacuum [eV]	-4.468
Vacuum level shift [eV]	-0.000
Out-of-plane dipole [e Å/unit cell]	-0.000
minhessianeig	-1.405
Dynamically stable	No
Interband polarizability (x) [Å]	53.726
Interband polarizability (y) [Å]	53.726
Interband polarizability (z) [Å]	0.481
Plasma frequency (x) [eV Å0.5]	7.091
Plasma frequency (y) [eV Å0.5]	7.091
Energy [eV]	-9.015
Magnetic	No
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]	0.267
Heat of formation [eV/atom]	0.099