Overview: P₈S₁₂

Structure info
Layer group	p-1
Layer group number	2
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.047
Heat of formation [eV/atom]	-0.117
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.832
Band gap (HSE06) [eV]	2.644

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	9.518	1.679	0.000	Yes
2	-2.704	10.626	0.000	Yes
3	0.000	-0.000	33.436	No

Lengths [Å]	9.665	10.965	33.436
Angles [°]	90.000	90.000	94.272

Crystal structure

Symmetries
2D Bravais type	Oblique (mp)
Layer group number	2
Layer group	p-1
Space group number (bulk in AA-stacking)	2
Space group (bulk in AA-stacking)	P-1
Point group	-1
Inversion symmetry	Yes

Structure data
Formula	P8S12
Stoichiometry	A2B3
Number of atoms	20
Unit cell area [Å2]	105.677
Thickness [Å]	3.423

Stability

Convex hull

P8S12 (4P2S3-1)
Heat of formation [eV/atom]	-0.12
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]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	10.09	0.76	-2.33
yy	0.91	3.42	-1.38
xy	-3.09	-0.72	3.96

Stiffness tensor eigenvalues
Eigenvalue 0	2.48 N/m
Eigenvalue 1	3.73 N/m
Eigenvalue 2	11.26 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.832
Direct band gap (PBE)	1.892
Valence band maximum wrt. vacuum (PBE)	-5.708
Conduction band minimum wrt. vacuum (PBE)	-3.876

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	2.644
Direct band gap (HSE06)	2.777
Valence band maximum wrt. vacuum (HSE06)	-6.166
Conduction band minimum wrt. vacuum (HSE06)	-3.522

Effective masses

Property (VBM)	Value
Min eff. mass	1.18 m0
Max eff. mass	4.41 m0
DOS eff. mass	2.28 m0
Crystal coordinates	[0.389, -0.089]
Warping parameter	-0.000
Barrier height	> 1.4 meV
Distance to barrier	> 0.00661 Å-1

Property (CBM)	Value
Min eff. mass	1.42 m0
Max eff. mass	4.01 m0
DOS eff. mass	2.38 m0
Crystal coordinates	[-0.000, -0.000]
Warping parameter	0.001
Barrier height	> 1.6 meV
Distance to barrier	> 0.00648 Å-1

Electronic properties

Born charges

ZPij	ux	uy	uz
Px	2.30	1.64	0.07
Py	0.61	2.33	-0.92
Pz	-0.17	-0.19	0.25

ZPij	ux	uy	uz
Px	1.63	-0.45	-0.60
Py	-0.34	1.53	1.45
Pz	0.01	0.14	0.29

ZSij	ux	uy	uz
Px	-1.27	1.01	-0.38
Py	0.28	-1.79	0.07
Pz	0.04	0.17	-0.12

ZSij	ux	uy	uz
Px	-1.41	0.75	0.80
Py	0.99	-1.00	-1.21
Pz	0.09	-0.08	-0.29

ZSij	ux	uy	uz
Px	-1.97	-1.24	-0.15
Py	-0.78	-1.11	-0.19
Pz	0.17	0.05	-0.08

ZPij	ux	uy	uz
Px	2.30	1.64	0.07
Py	0.61	2.33	-0.92
Pz	-0.17	-0.19	0.25

ZPij	ux	uy	uz
Px	1.63	-0.45	-0.60
Py	-0.34	1.53	1.45
Pz	0.01	0.14	0.29

ZSij	ux	uy	uz
Px	-1.27	1.01	-0.38
Py	0.28	-1.79	0.07
Pz	0.04	0.17	-0.12

ZSij	ux	uy	uz
Px	-1.41	0.75	0.80
Py	0.99	-1.00	-1.21
Pz	0.09	-0.08	-0.29

ZSij	ux	uy	uz
Px	-1.97	-1.24	-0.15
Py	-0.78	-1.11	-0.19
Pz	0.17	0.05	-0.08

ZPij	ux	uy	uz
Px	3.34	-1.31	2.07
Py	-0.22	1.72	-0.56
Pz	0.03	-0.24	0.34

ZPij	ux	uy	uz
Px	2.51	-0.07	0.62
Py	-1.43	0.75	-0.35
Pz	-0.04	0.05	0.23

ZSij	ux	uy	uz
Px	-0.79	-0.27	-0.13
Py	-0.04	-1.78	0.68
Pz	-0.06	0.07	-0.18

ZSij	ux	uy	uz
Px	-1.32	-0.52	-0.83
Py	0.62	-0.23	0.56
Pz	-0.05	0.01	-0.17

ZSij	ux	uy	uz
Px	-3.02	0.46	-1.48
Py	0.32	-0.43	0.47
Pz	-0.01	0.04	-0.26

ZPij	ux	uy	uz
Px	3.34	-1.31	2.07
Py	-0.22	1.72	-0.56
Pz	0.03	-0.24	0.34

ZPij	ux	uy	uz
Px	2.51	-0.07	0.62
Py	-1.43	0.75	-0.35
Pz	-0.04	0.05	0.23

ZSij	ux	uy	uz
Px	-0.79	-0.27	-0.13
Py	-0.04	-1.78	0.68
Pz	-0.06	0.07	-0.18

ZSij	ux	uy	uz
Px	-1.32	-0.52	-0.83
Py	0.62	-0.23	0.56
Pz	-0.05	0.01	-0.17

ZSij	ux	uy	uz
Px	-3.02	0.46	-1.48
Py	0.32	-0.43	0.47
Pz	-0.01	0.04	-0.26

Miscellaneous

Miscellaneous details
Unique ID	4P2S3-1
Number of atoms	20
Number of species	2
Formula	P8S12
Reduced formula	P2S3
Stoichiometry	A2B3
Unit cell area [Å2]	105.677
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/P2S3/P8S12-3b03dcd25a05
Old uid	P8S12-7ed339b2861e
Space group (bulk in AA-stacking)	P-1
Space group number (bulk in AA-stacking)	2
Point group	-1
Inversion symmetry	Yes
Layer group number	2
Layer group	p-1
2D Bravais type	Oblique (mp)
Thickness [Å]	3.423
Structure origin	Lyngby22_LDP
Band gap (PBE) [eV]	1.832
Direct band gap (PBE) [eV]	1.892

Miscellaneous details
gap_dir_nosoc	1.892
Vacuum level [eV]	1.190
Fermi level wrt. vacuum (PBE) [eV]	-4.792
Valence band maximum wrt. vacuum (PBE) [eV]	-5.708
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.876
minhessianeig	-0.001
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.644
Direct band gap (HSE06) [eV]	2.777
Fermi level wrt. vacuum (HSE) [eV]	-4.844
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.166
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.522
Energy [eV]	-94.184
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]	0.047
Heat of formation [eV/atom]	-0.117