Overview: P₄S₈

Structure info
Layer group	pm2_1n
Layer group number	32
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.049
Heat of formation [eV/atom]	-0.114
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.405

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.230	-0.000	0.000	Yes
2	-0.000	6.421	0.000	Yes
3	0.000	0.000	35.818	No

Lengths [Å]	6.230	6.421	35.818
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	32
Layer group	pm2_1n
Space group number (bulk in AA-stacking)	31
Space group (bulk in AA-stacking)	Pmn2_1
Point group	mm2
Inversion symmetry	No

Structure data
Formula	P4S8
Stoichiometry	AB2
Number of atoms	12
Unit cell area [Å2]	40.001
Thickness [Å]	4.990

Stability

Convex hull

P4S8 (4PS2-1)
Heat of formation [eV/atom]	-0.11
Energy above convex hull [eV/atom]	0.05

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]

-0.75

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	76.43	1.86	0.00
yy	2.85	12.13	-0.00
xy	0.00	0.00	12.77

Stiffness tensor eigenvalues
Eigenvalue 0	12.04 N/m
Eigenvalue 1	12.77 N/m
Eigenvalue 2	76.52 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.405
Direct band gap (PBE)	1.405
Valence band maximum wrt. vacuum (PBE)	-6.103
Conduction band minimum wrt. vacuum (PBE)	-4.698

Effective masses

Property (VBM)	Value
Min eff. mass	0.52 m0
Max eff. mass	1.94 m0
DOS eff. mass	1.10 m0
Crystal coordinates	[0.001, 0.398]
Warping parameter	-0.007
Barrier height	> 11.7 meV
Distance to barrier	> 0.0134 Å-1

Property (CBM)	Value
Min eff. mass	0.25 m0
Max eff. mass	1.31 m0
DOS eff. mass	0.57 m0
Crystal coordinates	[0.000, 0.440]
Warping parameter	0.001
Barrier height	7.5 meV
Distance to barrier	0.00958 Å-1

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	S	-0.71
1	P	1.33
2	P	1.33
3	P	0.83
4	P	0.83
5	S	-0.47
6	S	-0.47
7	S	-0.47
8	S	-0.47
9	S	-0.50
10	S	-0.50
11	S	-0.71

Miscellaneous

Miscellaneous details
Unique ID	4PS2-1
Number of atoms	12
Number of species	2
Formula	P4S8
Reduced formula	PS2
Stoichiometry	AB2
Unit cell area [Å2]	40.001
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/PS2/P4S8-11cab92d23ee
Old uid	P4S8-5ca5ebf7f437
Space group (bulk in AA-stacking)	Pmn2_1
Space group number (bulk in AA-stacking)	31
Point group	mm2
Inversion symmetry	No
Layer group number	32
Layer group	pm2_1n
2D Bravais type	Rectangular (op)
Thickness [Å]	4.990
Structure origin	Lyngby22_LDP

Miscellaneous details
Band gap (PBE) [eV]	1.405
Direct band gap (PBE) [eV]	1.405
gap_dir_nosoc	1.405
Vacuum level [eV]	1.821
Fermi level wrt. vacuum (PBE) [eV]	-5.400
Valence band maximum wrt. vacuum (PBE) [eV]	-6.103
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.698
minhessianeig	-0.751
Dynamically stable	No
Energy [eV]	-55.451
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]	0.049
Heat of formation [eV/atom]	-0.114