Overview: Pt₂S₂

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

Stability
Energy above convex hull [eV/atom]	0.498
Heat of formation [eV/atom]	0.034
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	3.760	0.000	0.000	Yes
2	-1.880	3.256	0.000	Yes
3	0.000	0.000	19.078	No

Lengths [Å]	3.760	3.760	19.078
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	Pt2S2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	12.243
Thickness [Å]	4.078

Stability

Convex hull

Pt2S2 (2PtS-5)
Heat of formation [eV/atom]	0.03
Energy above convex hull [eV/atom]	0.50

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]

-1.16

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	59.79	52.30	-0.05
yy	53.14	60.09	-0.02
xy	0.04	-0.04	8.66

Stiffness tensor eigenvalues
Eigenvalue 0	7.22 N/m
Eigenvalue 1	8.66 N/m
Eigenvalue 2	112.66 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)	-5.047

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pt	0.21
1	S	-0.20
2	S	-0.20
3	Pt	0.18

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	174.422
Interband polarizability (y) [Å]	172.642
Interband polarizability (z) [Å]	0.935
Plasma frequency (x) [eV Å0.5]	12.026
Plasma frequency (y) [eV Å0.5]	12.030

Miscellaneous

Miscellaneous details
Unique ID	2PtS-5
Number of atoms	4
Number of species	2
Formula	Pt2S2
Reduced formula	PtS
Stoichiometry	AB
Unit cell area [Å2]	12.243
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/PtS/Pt2S2-448821aee153
Old uid	Pt2S2-448821aee153
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]	4.078
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]	4.128
Fermi level wrt. vacuum (PBE) [eV]	-5.047
minhessianeig	-1.157
Dynamically stable	No
Interband polarizability (x) [Å]	174.422
Interband polarizability (y) [Å]	172.642
Interband polarizability (z) [Å]	0.935
Plasma frequency (x) [eV Å0.5]	12.026
Plasma frequency (y) [eV Å0.5]	12.030
Energy [eV]	-20.728
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]	0.498
Heat of formation [eV/atom]	0.034