Overview: Pt₂I₄

Structure info
Layer group	p2_1/b11
Layer group number	17
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.041
Heat of formation [eV/atom]	-0.127
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.784
Band gap (HSE06) [eV]	1.742

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.978	0.000	0.000	Yes
2	0.000	7.048	0.000	Yes
3	0.000	0.000	17.850	No

Lengths [Å]	4.978	7.048	17.850
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	17
Layer group	p2_1/b11
Space group number (bulk in AA-stacking)	14
Space group (bulk in AA-stacking)	P2_1/c
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Pt2I4
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	35.084
Thickness [Å]	2.843

Stability

Convex hull

Pt2I4 (2PtI2-1)
Heat of formation [eV/atom]	-0.13
Energy above convex hull [eV/atom]	0.04

Monolayers from C2DB
Pt4I8 (4PtI2-1)	-0.17 eV/atom
Pt2I4, (2PtI2-1)	-0.13 eV/atom
I2Pt2 (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
I2Pt2 (2IPt-2)	0.15 eV/atom
PtI2 (1PtI2-2)	0.15 eV/atom
I2Pt2 (2IPt-3)	0.32 eV/atom
PtI2 (1PtI2-3)	0.34 eV/atom
I2Pt2 (2IPt-4)	0.36 eV/atom

Bulk crystals from OQMD123
I8Pt4	-0.16 eV/atom
I12Pt4	-0.15 eV/atom
I32Pt8	-0.13 eV/atom
I4	0.00 eV/atom
Pt	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	6.73	6.60	0.03
yy	5.69	34.18	0.06
xy	0.00	0.00	17.00

Stiffness tensor eigenvalues
Eigenvalue 0	5.42 N/m
Eigenvalue 1	17.00 N/m
Eigenvalue 2	35.49 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.784
Direct band gap (PBE)	0.993
Valence band maximum wrt. vacuum (PBE)	-5.081
Conduction band minimum wrt. vacuum (PBE)	-4.298

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	1.742
Direct band gap (HSE06)	2.034
Valence band maximum wrt. vacuum (HSE06)	-5.882
Conduction band minimum wrt. vacuum (HSE06)	-4.140

Electronic properties

Born charges

ZIij	ux	uy	uz
Px	-0.13	0.32	0.11
Py	0.38	0.01	-0.33
Pz	0.04	-0.01	0.02

ZIij	ux	uy	uz
Px	-0.13	0.32	0.11
Py	0.38	0.01	-0.33
Pz	0.04	-0.01	0.02

ZPtij	ux	uy	uz
Px	0.27	0.22	0.47
Py	0.59	-0.02	0.67
Pz	0.21	0.02	-0.04

ZIij	ux	uy	uz
Px	-0.13	-0.32	-0.11
Py	-0.38	0.01	-0.33
Pz	-0.04	-0.01	0.02

ZIij	ux	uy	uz
Px	-0.13	-0.32	-0.11
Py	-0.38	0.01	-0.33
Pz	-0.04	-0.01	0.02

ZPtij	ux	uy	uz
Px	0.27	-0.22	-0.47
Py	-0.59	-0.02	0.67
Pz	-0.21	0.02	-0.04

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	I	0.03
1	I	0.03
2	I	0.03
3	I	0.03
4	Pt	-0.05
5	Pt	-0.05

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	2.570
Interband polarizability (y) [Å]	4.246
Interband polarizability (z) [Å]	0.362

Infrared polarizability

Static polarizability [Å]
Phonons only (x)	0.04
Phonons only (y)	0.08
Phonons only (z)	0.01
Total (phonons + electrons) (x)	2.61
Total (phonons + electrons) (y)	4.33
Total (phonons + electrons) (z)	0.37

Miscellaneous

Miscellaneous details
Unique ID	2PtI2-1
Number of atoms	6
Number of species	2
Formula	Pt2I4
Reduced formula	PtI2
Stoichiometry	AB2
Unit cell area [Å2]	35.084
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/PtI2/Pt2I4-a196622294e0
Old uid	Pt2I4-c54d11408ec3
Space group (bulk in AA-stacking)	P2_1/c
Space group number (bulk in AA-stacking)	14
Point group	2/m
Inversion symmetry	Yes
Layer group number	17
Layer group	p2_1/b11
2D Bravais type	Rectangular (op)
Thickness [Å]	2.843
Structure origin	Wang23
Band gap (PBE) [eV]	0.784
Direct band gap (PBE) [eV]	0.993
gap_dir_nosoc	1.121
Vacuum level [eV]	2.999
Fermi level wrt. vacuum (PBE) [eV]	-4.689
Valence band maximum wrt. vacuum (PBE) [eV]	-5.081
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.298

Miscellaneous details
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.742
Direct band gap (HSE06) [eV]	2.034
Fermi level wrt. vacuum (HSE) [eV]	-5.011
Valence band maximum wrt. vacuum (HSE06) [eV]	-5.882
Conduction band minimum wrt. vacuum (HSE06) [eV]	-4.140
Interband polarizability (x) [Å]	2.570
Interband polarizability (y) [Å]	4.246
Interband polarizability (z) [Å]	0.362
Static polarizability (phonons) (x) [Å]	0.042
Static polarizability (phonons + electrons) (x) [Å]	2.612
Static polarizability (phonons) (y) [Å]	0.082
Static polarizability (phonons + electrons) (y) [Å]	4.328
Static polarizability (phonons) (z) [Å]	0.007
Static polarizability (phonons + electrons) (z) [Å]	0.369
Energy [eV]	-19.383
Magnetic	No
Total magnetic moment [μB]	0.000
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]	0.041
Heat of formation [eV/atom]	-0.127