Overview: Pt₂S₄

Structure info
Layer group	p2_1/b11
Layer group number	17
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.050
Heat of formation [eV/atom]	-0.345
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.802
Band gap (HSE06) [eV]	2.787

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.472	-0.000	0.000	Yes
2	-0.000	5.560	0.000	Yes
3	0.000	0.000	16.324	No

Lengths [Å]	5.472	5.560	16.324
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	17
Layer group	p2_1/b11
Space group number (bulk in AA-stacking)	14
Space group (bulk in AA-stacking)	P2_1/c
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Pt2S4
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	30.425
Thickness [Å]	1.285

Stability

Convex hull

Pt2S4 (2PtS2-1)
Heat of formation [eV/atom]	-0.34
Energy above convex hull [eV/atom]	0.05

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]

-0.00

Linear deformations

Deformation potentials

DVB [eV]	xx	yy	xy
Γ	0.68	0.44	0.00
X	-1.23	-1.91	-0.00
S	-0.16	-0.83	0.00
Y	-1.23	-0.84	-0.00
kVBM	0.68	0.44	0.00

	xx	yy	xy
Band gap [eV]	-5.88	-5.65	0.04

DCB [eV]	xx	yy	xy
Γ	-2.75	-2.90	0.00
X	-1.05	-3.91	0.00
S	-8.57	-9.10	0.00
Y	-3.75	-6.99	0.00
kCBM	-5.20	-5.22	0.04

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	72.41	5.10	0.00
yy	4.99	96.85	0.00
xy	0.00	0.00	59.71

Stiffness tensor eigenvalues
Eigenvalue 0	59.71 N/m
Eigenvalue 1	71.41 N/m
Eigenvalue 2	97.85 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.802
Direct band gap (PBE)	1.857
Valence band maximum wrt. vacuum (PBE)	-5.593
Conduction band minimum wrt. vacuum (PBE)	-3.791

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	2.787
Direct band gap (HSE06)	2.895
Valence band maximum wrt. vacuum (HSE06)	-6.348
Conduction band minimum wrt. vacuum (HSE06)	-3.561

Effective masses

Property (VBM)	Value
Min eff. mass	0.88 m0
Max eff. mass	0.90 m0
DOS eff. mass	0.88 m0
Crystal coordinates	[-0.000, -0.000]
Warping parameter	-0.003
Barrier height	> 18.4 meV
Distance to barrier	> 0.0114 Å-1

Property (CBM)	Value
Min eff. mass	0.62 m0
Max eff. mass	1.72 m0
DOS eff. mass	1.03 m0
Crystal coordinates	[0.272, 0.409]
Warping parameter	0.001
Barrier height	> 11.3 meV
Distance to barrier	> 0.0117 Å-1

Electronic properties

Born charges

ZPtij	ux	uy	uz
Px	-1.40	-0.29	-0.16
Py	0.25	-1.33	-0.07
Pz	0.08	0.02	-0.10

ZSij	ux	uy	uz
Px	0.70	0.51	-0.02
Py	0.61	0.67	0.04
Pz	-0.01	-0.01	0.05

ZSij	ux	uy	uz
Px	0.70	0.51	-0.02
Py	0.61	0.67	0.04
Pz	-0.01	-0.01	0.05

ZPtij	ux	uy	uz
Px	-1.40	0.29	0.16
Py	-0.25	-1.33	-0.07
Pz	-0.08	0.02	-0.10

ZSij	ux	uy	uz
Px	0.70	-0.51	0.02
Py	-0.61	0.67	0.04
Pz	0.01	-0.01	0.05

ZSij	ux	uy	uz
Px	0.70	-0.51	0.02
Py	-0.61	0.67	0.04
Pz	0.01	-0.01	0.05

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Pt	0.26
1	Pt	0.26
2	S	-0.13
3	S	-0.13
4	S	-0.13
5	S	-0.13

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	3.395
Interband polarizability (y) [Å]	3.330
Interband polarizability (z) [Å]	0.244
Plasma frequency (x) [eV Å0.5]	0.000
Plasma frequency (y) [eV Å0.5]	0.000

Infrared polarizability

Static polarizability [Å]
Phonons only (x)	0.21
Phonons only (y)	0.21
Phonons only (z)	0.00
Total (phonons + electrons) (x)	3.60
Total (phonons + electrons) (y)	3.54
Total (phonons + electrons) (z)	0.25

Optical absorption (BSE and RPA)

Exciton binding energy (BSE) [eV]

0.99

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.8	3
Mode 2	86.1	1
Mode 3	143.2	1
Mode 4	145.2	1
Mode 5	176.9	1
Mode 6	214.4	1
Mode 7	266.	1
Mode 8	268.9	1
Mode 9	323.5	1
Mode 10	325.9	1
Mode 11	356.1	1
Mode 12	375.8	1
Mode 13	384.4	1
Mode 14	424.1	1
Mode 15	428.4	1
Mode 16	455.2	1

Miscellaneous

Miscellaneous details
Unique ID	2PtS2-1
Number of atoms	6
Number of species	2
Formula	Pt2S4
Reduced formula	PtS2
Stoichiometry	AB2
Unit cell area [Å2]	30.425
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtS2/Pt2S4-216f8f2dd8c1
Old uid	Pt2S4-216f8f2dd8c1
Space group (bulk in AA-stacking)	P2_1/c
Space group number (bulk in AA-stacking)	14
Point group	2/m
Inversion symmetry	Yes
Layer group number	17
Layer group	p2_1/b11
2D Bravais type	Rectangular (op)
Thickness [Å]	1.285
Structure origin	original03-18
Band gap (PBE) [eV]	1.802
Direct band gap (PBE) [eV]	1.857
gap_dir_nosoc	1.920
Vacuum level [eV]	2.791
Fermi level wrt. vacuum (PBE) [eV]	-4.692
Valence band maximum wrt. vacuum (PBE) [eV]	-5.593
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.791
minhessianeig	-0.000

Miscellaneous details
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.787
Direct band gap (HSE06) [eV]	2.895
Fermi level wrt. vacuum (HSE) [eV]	-4.954
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.348
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.561
E_B	0.986
Interband polarizability (x) [Å]	3.395
Interband polarizability (y) [Å]	3.330
Interband polarizability (z) [Å]	0.244
Static polarizability (phonons) (x) [Å]	0.206
Static polarizability (phonons + electrons) (x) [Å]	3.601
Static polarizability (phonons) (y) [Å]	0.211
Static polarizability (phonons + electrons) (y) [Å]	3.540
Static polarizability (phonons) (z) [Å]	0.002
Static polarizability (phonons + electrons) (z) [Å]	0.246
Plasma frequency (x) [eV Å0.5]	0.000
Plasma frequency (y) [eV Å0.5]	0.000
Energy [eV]	-31.089
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]	0.050
Heat of formation [eV/atom]	-0.345