Overview: P₄S₆

Structure info
Layer group	p-4
Layer group number	50
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.035
Heat of formation [eV/atom]	-0.128
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	2.470
Band gap (HSE06) [eV]	3.478

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	7.671	0.001	0.000	Yes
2	0.001	7.676	0.000	Yes
3	0.000	0.000	31.728	No

Lengths [Å]	7.671	7.676	31.728
Angles [°]	90.000	90.000	89.979

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	50
Layer group	p-4
Space group number (bulk in AA-stacking)	81
Space group (bulk in AA-stacking)	P-4
Point group	-4
Inversion symmetry	No

Structure data
Formula	P4S6
Stoichiometry	A2B3
Number of atoms	10
Unit cell area [Å2]	58.881
Thickness [Å]	2.385

Stability

Convex hull

P4S6 (2P2S3-3)
Heat of formation [eV/atom]	-0.13
Energy above convex hull [eV/atom]	0.04

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	-1.29	-1.29	0.00
Y	-1.78	-1.91	-0.71
H	-1.39	-1.26	0.05
C	-1.39	-1.26	0.05
H1	-1.38	-1.26	0.05
X	-1.91	-1.76	0.71
kVBM	-1.91	-1.76	0.71

	xx	yy	xy
Band gap [eV]	2.23	0.82	-0.70

DCB [eV]	xx	yy	xy
Γ	-0.27	-0.28	-0.00
Y	-0.45	-1.18	-0.31
H	-0.55	-0.73	0.10
C	-0.55	-0.73	0.10
H1	-0.55	-0.73	0.11
X	-1.21	-0.42	0.30
kCBM	0.32	-0.95	0.01

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	11.57	2.93	2.00
yy	2.90	11.59	-2.00
xy	1.53	-1.51	5.71

Stiffness tensor eigenvalues
Eigenvalue 0	4.31 N/m
Eigenvalue 1	10.06 N/m
Eigenvalue 2	14.49 N/m

Piezoelectric tensor

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

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

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	2.470
Direct band gap (PBE)	2.481
Valence band maximum wrt. vacuum (PBE)	-6.100
Conduction band minimum wrt. vacuum (PBE)	-3.630

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	3.478
Direct band gap (HSE06)	3.498
Valence band maximum wrt. vacuum (HSE06)	-6.693
Conduction band minimum wrt. vacuum (HSE06)	-3.215

Effective masses

Property (VBM)	Value
Min eff. mass	2.44 m0
Max eff. mass	10.44 m0
DOS eff. mass	5.05 m0
Crystal coordinates	[0.033, -0.474]
Warping parameter	-0.001
Barrier height	0.3 meV
Distance to barrier	0.00539 Å-1

Property (CBM)	Value
Min eff. mass	1.11 m0
Max eff. mass	1.58 m0
DOS eff. mass	1.33 m0
Crystal coordinates	[0.130, -0.277]
Warping parameter	0.001
Barrier height	> 5.7 meV
Distance to barrier	> 0.00817 Å-1

Electronic properties

Born charges

ZPij	ux	uy	uz
Px	1.28	0.18	1.38
Py	0.25	2.40	1.11
Pz	0.11	0.06	0.22

ZSij	ux	uy	uz
Px	-1.46	-0.54	-0.07
Py	-1.15	-1.11	0.44
Pz	-0.01	-0.00	-0.13

ZSij	ux	uy	uz
Px	-0.03	-0.17	-0.00
Py	0.91	-2.19	-0.00
Pz	0.00	-0.00	-0.18

ZPij	ux	uy	uz
Px	2.39	-0.25	-1.11
Py	-0.18	1.28	1.38
Pz	-0.06	0.11	0.22

ZSij	ux	uy	uz
Px	-1.11	1.15	0.44
Py	0.54	-1.46	0.07
Pz	-0.00	0.01	-0.13

ZPij	ux	uy	uz
Px	1.28	0.18	-1.38
Py	0.25	2.40	-1.11
Pz	-0.11	-0.06	0.22

ZSij	ux	uy	uz
Px	-1.46	-0.54	0.07
Py	-1.15	-1.11	-0.44
Pz	0.01	0.00	-0.13

ZPij	ux	uy	uz
Px	2.39	-0.25	1.11
Py	-0.18	1.28	-1.38
Pz	0.06	-0.11	0.22

ZSij	ux	uy	uz
Px	-1.11	1.15	-0.44
Py	0.54	-1.46	-0.07
Pz	0.00	-0.01	-0.13

ZSij	ux	uy	uz
Px	-2.18	-0.91	0.00
Py	0.17	-0.03	-0.00
Pz	-0.00	0.00	-0.18

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	P	0.79
1	P	0.79
2	S	-0.53
3	S	-0.53
4	S	-0.51
5	P	0.79
6	P	0.79
7	S	-0.53
8	S	-0.53
9	S	-0.52

Miscellaneous

Miscellaneous details
Unique ID	2P2S3-3
Number of atoms	10
Number of species	2
Formula	P4S6
Reduced formula	P2S3
Stoichiometry	A2B3
Unit cell area [Å2]	58.881
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/P2S3/P4S6-638b363b90f4
Old uid	P4S6-ab7b75f94b4c
Space group (bulk in AA-stacking)	P-4
Space group number (bulk in AA-stacking)	81
Point group	-4
Inversion symmetry	No
Layer group number	50
Layer group	p-4
2D Bravais type	Square (tp)
Thickness [Å]	2.385
Structure origin	Lyngby22_LDP
Band gap (PBE) [eV]	2.470
Direct band gap (PBE) [eV]	2.481

Miscellaneous details
gap_dir_nosoc	2.488
Vacuum level [eV]	1.137
Fermi level wrt. vacuum (PBE) [eV]	-4.865
Valence band maximum wrt. vacuum (PBE) [eV]	-6.100
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.630
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	3.478
Direct band gap (HSE06) [eV]	3.498
Fermi level wrt. vacuum (HSE) [eV]	-4.954
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.693
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.215
Energy [eV]	-47.206
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]	0.035
Heat of formation [eV/atom]	-0.128