Overview: PtS₂

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.593
Heat of formation [eV/atom]	0.199
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	3.491	0.000	0.000	Yes
2	-1.745	3.023	0.000	Yes
3	-0.000	0.000	17.782	No

Lengths [Å]	3.491	3.491	17.782
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	78
Layer group	p-6m2
Space group number (bulk in AA-stacking)	187
Space group (bulk in AA-stacking)	P-6m2
Point group	-6m2
Inversion symmetry	No

Structure data
Formula	PtS2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	10.553
Thickness [Å]	2.777

Stability

Convex hull

PtS2 (1PtS2-3)
Heat of formation [eV/atom]	0.20
Energy above convex hull [eV/atom]	0.59

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]

-0.44

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	-5.86	70.23	-0.26
yy	42.96	5.32	-0.15
xy	0.00	0.00	-64.77

Stiffness tensor eigenvalues
Eigenvalue 0	-64.77 N/m
Eigenvalue 1	-55.49 N/m
Eigenvalue 2	54.95 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)	-5.115

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pt	0.35
1	S	-0.17
2	S	-0.18

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	17.945
Interband polarizability (y) [Å]	17.945
Interband polarizability (z) [Å]	1.397
Plasma frequency (x) [eV Å0.5]	7.533
Plasma frequency (y) [eV Å0.5]	7.533

Miscellaneous

Miscellaneous details
Unique ID	1PtS2-3
Number of atoms	3
Number of species	2
Formula	PtS2
Reduced formula	PtS2
Stoichiometry	AB2
Unit cell area [Å2]	10.553
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtS2/PtS2-154711578545
Old uid	PtS2-154711578545
Space group (bulk in AA-stacking)	P-6m2
Space group number (bulk in AA-stacking)	187
Point group	-6m2
Inversion symmetry	No
Layer group number	78
Layer group	p-6m2
2D Bravais type	Hexagonal (hp)
Thickness [Å]	2.777
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]	3.753
Fermi level wrt. vacuum (PBE) [eV]	-5.115
minhessianeig	-0.443
Dynamically stable	No
Interband polarizability (x) [Å]	17.945
Interband polarizability (y) [Å]	17.945
Interband polarizability (z) [Å]	1.397
Plasma frequency (x) [eV Å0.5]	7.533
Plasma frequency (y) [eV Å0.5]	7.533
Energy [eV]	-13.914
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]	0.593
Heat of formation [eV/atom]	0.199