Overview: Pt₂I₂S₂

Structure info
Layer group	pmmn
Layer group number	46
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.094
Heat of formation [eV/atom]	-0.215
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	5.171	-0.000	0.000	Yes
2	-0.000	3.685	0.000	Yes
3	0.000	0.000	21.342	No

Lengths [Å]	5.171	3.685	21.342
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	46
Layer group	pmmn
Space group number (bulk in AA-stacking)	59
Space group (bulk in AA-stacking)	Pmmn
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Pt2I2S2
Stoichiometry	ABC
Number of atoms	6
Unit cell area [Å2]	19.054
Thickness [Å]	5.848

Stability

Convex hull

I2Pt2S2 (2IPtS-1)
Heat of formation [eV/atom]	-0.21
Energy above convex hull [eV/atom]	0.09

Monolayers from C2DB
PtS2 (1PtS2-1)	-0.39 eV/atom
Pt2S4 (2PtS2-1)	-0.34 eV/atom
Pt2I2S2, (2IPtS-1)	-0.21 eV/atom
Pt4I8 (4PtI2-1)	-0.17 eV/atom
Pt2S2 (2PtS-1)	-0.15 eV/atom
Pt2S2 (2PtS-2)	-0.13 eV/atom
Pt2I4 (2PtI2-1)	-0.13 eV/atom
Pt2I2 (2IPt-1)	-0.10 eV/atom
Pt2I6 (2PtI3-1)	-0.09 eV/atom
Pt2S2 (2PtS-3)	-0.07 eV/atom
Pt2S8 (2PtS4-1)	-0.05 eV/atom
Pt2S8 (2PtS4-2)	-0.02 eV/atom
Pt2S2 (2PtS-4)	0.03 eV/atom
Pt2S2 (2PtS-5)	0.03 eV/atom
Pt2S2 (2PtS-6)	0.08 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
PtS2 (1PtS2-2)	0.20 eV/atom
PtS2 (1PtS2-3)	0.20 eV/atom
Pt2I2 (2IPt-3)	0.32 eV/atom
PtI2 (1PtI2-3)	0.34 eV/atom
Pt2I2 (2IPt-4)	0.36 eV/atom
S2 (2S-1)	0.45 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
Pt2S2	-0.46 eV/atom
PtS2	-0.38 eV/atom
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
S48	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.51

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	54.74	16.89	-0.00
yy	16.33	76.06	-0.00
xy	0.00	0.00	26.78

Stiffness tensor eigenvalues
Eigenvalue 0	26.78 N/m
Eigenvalue 1	45.66 N/m
Eigenvalue 2	85.13 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	-4.313

Fermi surface

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pt	0.23
1	Pt	0.23
2	S	-0.19
3	S	-0.19
4	I	-0.04
5	I	-0.04

Optical polarizability

Properties
Interband polarizability (x) [Å]	16.046
Interband polarizability (y) [Å]	10.261
Interband polarizability (z) [Å]	0.699
Plasma frequency (x) [eV Å0.5]	2.201
Plasma frequency (y) [eV Å0.5]	12.537

Miscellaneous

Miscellaneous details
Unique ID	2IPtS-1
Number of atoms	6
Number of species	3
Formula	Pt2I2S2
Reduced formula	PtIS
Stoichiometry	ABC
Unit cell area [Å2]	19.054
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/IPtS/I2Pt2S2-f339d226a1f9
Old uid	I2Pt2S2-f339d226a1f9
Space group (bulk in AA-stacking)	Pmmn
Space group number (bulk in AA-stacking)	59
Point group	mmm
Inversion symmetry	Yes
Layer group number	46
Layer group	pmmn
2D Bravais type	Rectangular (op)
Thickness [Å]	5.848
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]	3.944
Fermi level wrt. vacuum [eV]	-4.313
Vacuum level shift [eV]	0.000
Out-of-plane dipole [e Å/unit cell]	0.000
minhessianeig	-0.512
Dynamically stable	No
Interband polarizability (x) [Å]	16.046
Interband polarizability (y) [Å]	10.261
Interband polarizability (z) [Å]	0.699
Plasma frequency (x) [eV Å0.5]	2.201
Plasma frequency (y) [eV Å0.5]	12.537
Energy [eV]	-25.110
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]	0.094
Heat of formation [eV/atom]	-0.215