Overview: Pt₂S₂

Structure info
Layer group	p4/nmm
Layer group number	64
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.545
Heat of formation [eV/atom]	0.081
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.031

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.550	-0.000	0.000	Yes
2	-0.000	4.550	0.000	Yes
3	-0.000	0.000	17.783	No

Lengths [Å]	4.550	4.550	17.783
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	64
Layer group	p4/nmm
Space group number (bulk in AA-stacking)	129
Space group (bulk in AA-stacking)	P4/nmm
Point group	4/mmm
Inversion symmetry	Yes

Structure data
Formula	Pt2S2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	20.701
Thickness [Å]	1.440

Stability

Convex hull

Pt2S2 (2PtS-6)
Heat of formation [eV/atom]	0.08
Energy above convex hull [eV/atom]	0.54

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]

-6.60

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	64.36	80.51	-0.00
yy	80.36	64.70	-0.00
xy	0.00	0.00	-24.91

Stiffness tensor eigenvalues
Eigenvalue 0	-24.91 N/m
Eigenvalue 1	-15.90 N/m
Eigenvalue 2	144.97 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.031
Direct band gap (PBE)	0.037
Valence band maximum wrt. vacuum (PBE)	-4.902
Conduction band minimum wrt. vacuum (PBE)	-4.871

Effective masses

Property (VBM)	Value
Min eff. mass	17.17 m0
Max eff. mass	52.26 m0
DOS eff. mass	20.60 m0
Crystal coordinates	[-0.000, 0.000]
Warping parameter	-0.020
Barrier height	> 10.4 meV
Distance to barrier	> 0.0138 Å-1

Property (CBM)	Value
Min eff. mass	0.04 m0
Max eff. mass	1.38 m0
DOS eff. mass	0.23 m0
Crystal coordinates	[-0.000, 0.079]
Warping parameter	0.001
Barrier height	> 11.0 meV
Distance to barrier	> 0.0138 Å-1

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pt	0.26
1	Pt	0.26
2	S	-0.26
3	S	-0.26

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	313.995
Interband polarizability (y) [Å]	376.595
Interband polarizability (z) [Å]	0.268
Plasma frequency (x) [eV Å0.5]	1.180
Plasma frequency (y) [eV Å0.5]	1.292

Miscellaneous

Miscellaneous details
Unique ID	2PtS-6
Number of atoms	4
Number of species	2
Formula	Pt2S2
Reduced formula	PtS
Stoichiometry	AB
Unit cell area [Å2]	20.701
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/PtS/Pt2S2-e5e6367b4577
Old uid	Pt2S2-e5e6367b4577
Space group (bulk in AA-stacking)	P4/nmm
Space group number (bulk in AA-stacking)	129
Point group	4/mmm
Inversion symmetry	Yes
Layer group number	64
Layer group	p4/nmm
2D Bravais type	Square (tp)
Thickness [Å]	1.440
Structure origin	original03-18
Band gap (PBE) [eV]	0.031
Direct band gap (PBE) [eV]	0.037

Miscellaneous details
gap_dir_nosoc	0.000
Vacuum level [eV]	2.604
Fermi level wrt. vacuum (PBE) [eV]	-4.887
Valence band maximum wrt. vacuum (PBE) [eV]	-4.902
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.871
minhessianeig	-6.599
Dynamically stable	No
Interband polarizability (x) [Å]	313.995
Interband polarizability (y) [Å]	376.595
Interband polarizability (z) [Å]	0.268
Plasma frequency (x) [eV Å0.5]	1.180
Plasma frequency (y) [eV Å0.5]	1.292
Energy [eV]	-20.539
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]	0.545
Heat of formation [eV/atom]	0.081