Overview: Pt₂S₂

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

Stability
Energy above convex hull [eV/atom]	0.396
Heat of formation [eV/atom]	-0.067
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.554	-0.000	0.000	Yes
2	-1.777	3.079	0.000	Yes
3	-0.000	0.000	18.856	No

Lengths [Å]	3.554	3.555	18.856
Angles [°]	90.000	90.000	119.992

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	Pt2S2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	10.944
Thickness [Å]	4.170

Stability

Convex hull

Pt2S2 (2PtS-3)
Heat of formation [eV/atom]	-0.07
Energy above convex hull [eV/atom]	0.40

Monolayers from C2DB
PtS2 (1PtS2-1)	-0.39 eV/atom
Pt2S4 (2PtS2-1)	-0.34 eV/atom
Pt2S2 (2PtS-1)	-0.15 eV/atom
Pt2S2 (2PtS-2)	-0.13 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
PtS2 (1PtS2-2)	0.20 eV/atom
PtS2 (1PtS2-3)	0.20 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
Pt	0.00 eV/atom
S48	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.10

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	79.13	37.40	-0.03
yy	38.69	78.58	-0.00
xy	-0.01	-0.03	42.11

Stiffness tensor eigenvalues
Eigenvalue 0	40.82 N/m
Eigenvalue 1	42.11 N/m
Eigenvalue 2	116.89 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-4.987

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	S	-0.14
1	S	-0.14
2	Pt	0.14
3	Pt	0.14

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	18.543
Interband polarizability (y) [Å]	17.146
Interband polarizability (z) [Å]	0.742
Plasma frequency (x) [eV Å0.5]	9.380
Plasma frequency (y) [eV Å0.5]	9.409

Miscellaneous

Miscellaneous details
Unique ID	2PtS-3
Number of atoms	4
Number of species	2
Formula	Pt2S2
Reduced formula	PtS
Stoichiometry	AB
Unit cell area [Å2]	10.944
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/PtS/Pt2S2-5304a701ec52
Old uid	Pt2S2-5304a701ec52
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]	4.170
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	4.669
Fermi level wrt. vacuum (PBE) [eV]	-4.987
minhessianeig	-0.098
Dynamically stable	No
Interband polarizability (x) [Å]	18.543
Interband polarizability (y) [Å]	17.146
Interband polarizability (z) [Å]	0.742
Plasma frequency (x) [eV Å0.5]	9.380
Plasma frequency (y) [eV Å0.5]	9.409
Energy [eV]	-21.133
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]	0.396
Heat of formation [eV/atom]	-0.067