Overview: P₄S₆

Structure info
Layer group	pb11
Layer group number	12
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.021
Heat of formation [eV/atom]	-0.142
Dynamically stable	Yes

Basic properties
Magnetic	No
Out-of-plane dipole [e Å/unit cell]	-0.002
Band gap (PBE) [eV]	2.261
Band gap (HSE) [eV]	3.272

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.648	0.006	0.000	Yes
2	-0.012	8.947	0.000	Yes
3	-0.000	-0.000	32.507	No

Lengths [Å]	5.648	8.947	32.507
Angles [°]	90.000	90.000	90.022

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	12
Layer group	pb11
Space group number (bulk in AA-stacking)	7
Space group (bulk in AA-stacking)	Pc
Point group	m
Inversion symmetry	No

Structure data
Formula	P4S6
Stoichiometry	A2B3
Number of atoms	10
Unit cell area [Å2]	50.531
Thickness [Å]	2.368

Stability

Convex hull

P4S6 (2P2S3-1)
Heat of formation [eV/atom]	-0.14
Energy above convex hull [eV/atom]	0.02

Monolayers from C2DB
P4S6, (2P2S3-1)	-0.14 eV/atom
P4S6 (2P2S3-2)	-0.13 eV/atom
P4S6 (2P2S3-3)	-0.13 eV/atom
P8S12 (4P2S3-1)	-0.12 eV/atom
P4S8 (4PS2-1)	-0.11 eV/atom
P2S5 (1P2S5-1)	-0.11 eV/atom
P4S6 (2P2S3-4)	-0.07 eV/atom
P4S8 (4PS2-2)	-0.02 eV/atom
PS2 (1PS2-1)	-0.01 eV/atom
P4S10 (2P2S5-1)	-0.01 eV/atom
P4 (4P-1)	0.04 eV/atom
P2 (2P-1)	0.04 eV/atom
PS2 (1PS2-2)	0.07 eV/atom
P2S3 (1P2S3-1)	0.08 eV/atom
P4S14 (2P2S7-1)	0.16 eV/atom
PS2 (1PS2-3)	0.37 eV/atom
S2 (2S-1)	0.45 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
P16S28	-0.17 eV/atom
P8S10	-0.16 eV/atom
P8S20	-0.16 eV/atom
P16S12	-0.14 eV/atom
P8S28	-0.12 eV/atom
P42	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	-0.51	-0.92	-0.01
Y	-1.97	-0.73	-0.09
H	-0.45	-1.49	-0.30
C	-1.12	-2.39	-0.02
H1	-0.45	-1.49	-0.29
X	-0.45	-1.49	-0.30
kVBM	-1.30	-2.39	-0.00

	xx	yy	xy
Band gap [eV]	0.02	2.23	0.02

DCB [eV]	xx	yy	xy
Γ	-2.31	-0.19	-0.02
Y	-0.22	-1.08	0.44
H	-2.76	0.02	-0.15
C	-1.28	-0.16	0.01
H1	-2.77	0.02	-0.15
X	-2.77	0.02	-0.15
kCBM	-1.28	-0.16	0.01

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	25.79	7.75	0.03
yy	8.22	13.03	-0.00
xy	0.02	-0.06	14.61

Stiffness tensor eigenvalues
Eigenvalue 0	9.19 N/m
Eigenvalue 1	14.61 N/m
Eigenvalue 2	29.63 N/m

Piezoelectric tensor

cij [e/Å]	xx	yy	xy
x	0.00	0.00	-0.02
y	0.03	-0.01	-0.00
z	-0.01	0.00	-0.00

cijclamped [e/Å]	xx	yy	xy
x	-0.00	-0.00	0.09
y	0.03	0.15	-0.00
z	-0.01	0.01	-0.00

Electronic bands

Band structure and DOS (PBE)

Properties [eV]
Band gap	2.261
Direct band gap	2.297
VBM wrt. vacuum	-5.764
CBM wrt. vacuum	-3.503
Vacuum level shift	-0.007

Band structure (HSE06@PBE)

Properties [eV]
Band gap	3.272
Direct band gap	3.333
VBM wrt. vacuum	-6.354
CBM wrt. vacuum	-3.082

Effective masses

Property (VBM)	Value
Min eff. mass	0.79 m0
Max eff. mass	2.97 m0
DOS eff. mass	1.53 m0
Crystal coordinates	[-0.263, -0.000]
Warping parameter	-0.000
Barrier height	> 5.4 meV
Distance to barrier	> 0.0111 Å-1

Property (CBM)	Value
Min eff. mass	1.27 m0
Max eff. mass	2.21 m0
DOS eff. mass	1.66 m0
Crystal coordinates	[0.495, 0.000]
Warping parameter	0.004
Barrier height	> 6.0 meV
Distance to barrier	> 0.0111 Å-1

Electronic properties

Born charges

ZPij	ux	uy	uz
Px	1.85	0.63	0.81
Py	-0.13	2.33	-1.01
Pz	0.01	-0.09	0.20

ZPij	ux	uy	uz
Px	2.07	0.35	0.79
Py	-0.34	1.75	1.12
Pz	0.07	0.08	0.22

ZSij	ux	uy	uz
Px	-0.61	0.09	0.28
Py	0.00	-1.93	1.02
Pz	-0.04	0.03	-0.17

ZSij	ux	uy	uz
Px	-1.46	0.29	0.71
Py	0.25	-1.20	-0.39
Pz	0.00	0.01	-0.08

ZSij	ux	uy	uz
Px	-1.86	-0.37	-0.71
Py	-0.50	-0.92	-0.72
Pz	-0.05	-0.01	-0.17

ZPij	ux	uy	uz
Px	2.08	-0.34	-0.80
Py	0.35	1.73	1.10
Pz	-0.07	0.07	0.22

ZPij	ux	uy	uz
Px	1.86	-0.64	-0.81
Py	0.13	2.32	-1.03
Pz	-0.01	-0.10	0.20

ZSij	ux	uy	uz
Px	-1.46	-0.28	-0.70
Py	-0.24	-1.20	-0.39
Pz	-0.00	0.01	-0.08

ZSij	ux	uy	uz
Px	-1.86	0.37	0.72
Py	0.50	-0.92	-0.71
Pz	0.05	-0.01	-0.17

ZSij	ux	uy	uz
Px	-0.61	-0.08	-0.28
Py	-0.01	-1.95	1.02
Pz	0.04	0.03	-0.17

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	P	0.78
1	P	0.79
2	P	0.79
3	P	0.78
4	S	-0.52
5	S	-0.52
6	S	-0.52
7	S	-0.52
8	S	-0.52
9	S	-0.53

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	2.083
Interband polarizability (y) [Å]	1.889
Interband polarizability (z) [Å]	0.278

Infrared polarizability

Static polarizability [Å]
Phonons only (x)	0.81
Phonons only (y)	0.82
Phonons only (z)	0.01
Total (phonons + electrons) (x)	2.89
Total (phonons + electrons) (y)	2.71
Total (phonons + electrons) (z)	0.28

Miscellaneous

Miscellaneous details
Unique ID	2P2S3-1
Number of atoms	10
Number of species	2
Formula	P4S6
Reduced formula	P2S3
Stoichiometry	A2B3
Unit cell area [Å2]	50.531
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/P2S3/P4S6-361461d74d49
Old uid	P4S6-8ad6d926230d
Space group (bulk in AA-stacking)	Pc
Space group number (bulk in AA-stacking)	7
Point group	m
Inversion symmetry	No
Layer group number	12
Layer group	pb11
2D Bravais type	Rectangular (op)
Thickness [Å]	2.368
Structure origin	Lyngby22_LDP
Band gap [eV]	2.261
Direct band gap [eV]	2.297
gap_dir_nosoc	2.298
Vacuum level [eV]	1.285
Fermi level wrt. vacuum [eV]	-4.634
VBM wrt. vacuum [eV]	-5.764
CBM wrt. vacuum [eV]	-3.503
Vacuum level shift [eV]	-0.007

Miscellaneous details
Out-of-plane dipole [e Å/unit cell]	-0.002
minhessianeig	-0.000
Dynamically stable	Yes
Band gap [eV]	3.272
Direct band gap [eV]	3.333
Fermi level wrt. vacuum [eV]	-4.718
VBM wrt. vacuum [eV]	-6.354
CBM wrt. vacuum [eV]	-3.082
Interband polarizability (x) [Å]	2.083
Interband polarizability (y) [Å]	1.889
Interband polarizability (z) [Å]	0.278
Static polarizability (phonons) (x) [Å]	0.810
Static polarizability (phonons + electrons) (x) [Å]	2.893
Static polarizability (phonons) (y) [Å]	0.818
Static polarizability (phonons + electrons) (y) [Å]	2.707
Static polarizability (phonons) (z) [Å]	0.007
Static polarizability (phonons + electrons) (z) [Å]	0.284
Energy [eV]	-47.347
Magnetic	No
Total magnetic moment [μB]	0.000
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]	0.021
Heat of formation [eV/atom]	-0.142