Overview: Mn₂P₂S₆

Structure info
Layer group	p-31m
Layer group number	71
Structure origin	exfoliated02-21
ICSD id of parent bulk structure	ICSD 61391

Stability
Energy above convex hull [eV/atom]	0.031
Heat of formation [eV/atom]	-0.372
Dynamically stable	Yes

Basic properties
Magnetic	Yes
Topology	Trivial
Band gap (PBE) [eV]	0.108

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.090	-0.001	0.000	Yes
2	-3.046	5.275	0.000	Yes
3	-0.000	0.000	33.264	No

Lengths [Å]	6.090	6.091	33.264
Angles [°]	90.000	90.000	120.012

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	71
Layer group	p-31m
Space group number (bulk in AA-stacking)	162
Space group (bulk in AA-stacking)	P-31m
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	Mn2P2S6
Stoichiometry	ABC3
Number of atoms	10
Unit cell area [Å2]	32.122
Thickness [Å]	3.243

Stability

Convex hull

Mn2P2S6 (2MnPS3-1)
Heat of formation [eV/atom]	-0.37
Energy above convex hull [eV/atom]	0.03

Monolayers from C2DB
MnS2 (1MnS2-1)	-0.57 eV/atom
Mn3S4 (1Mn3S4-1)	-0.49 eV/atom
Mn2S2 (2MnS-1)	-0.49 eV/atom
MnS2 (1MnS2-2)	-0.45 eV/atom
Mn4S4 (4MnS-1)	-0.43 eV/atom
Mn2S2 (2MnS-2)	-0.41 eV/atom
Mn2S4 (2MnS2-1)	-0.40 eV/atom
Mn2P2S6, (2MnPS3-1)	-0.37 eV/atom
Mn2S2 (2MnS-3)	-0.37 eV/atom
Mn2S2 (2MnS-4)	-0.35 eV/atom
MnS2 (1MnS2-3)	-0.23 eV/atom
Mn2S2 (2MnS-5)	-0.19 eV/atom
Mn2S2 (2MnS-6)	-0.18 eV/atom
Mn2S2 (2MnS-7)	-0.18 eV/atom
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
MnPS2 (1MnPS2-1t)	-0.06 eV/atom
P4S8 (4PS2-2)	-0.02 eV/atom
PS2 (1PS2-1)	-0.01 eV/atom
P4S10 (2P2S5-1)	-0.01 eV/atom
Mn2S10 (2MnS5-1)	0.03 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
Mn4P4	-0.60 eV/atom
Mn4S6	-0.54 eV/atom
Mn6P3	-0.48 eV/atom
Mn2S2	-0.45 eV/atom
Mn2P2S6	-0.37 eV/atom
Mn6P24	-0.36 eV/atom
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
Mn29	0.00 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	61.12	18.21	0.03
yy	18.26	61.12	-0.00
xy	0.03	0.01	42.00

Stiffness tensor eigenvalues
Eigenvalue 0	42.00 N/m
Eigenvalue 1	42.88 N/m
Eigenvalue 2	79.35 N/m

Basic magnetic properties

Total magnetic moment [μB]	9.966
Magnetic anisotropy energy, xz [meV/unit cell]	0.306
Magnetic anisotropy energy, yz [meV/unit cell]	0.306

Heisenberg model
Nearest neighbor exchange coupling [meV]	-5.298
Single-ion anisotropy (out-of-plane) [meV]	-0.025
Anisotropic exchange (out-of-plane) [meV]	-0.003
Maximum value of Sz at magnetic sites	2.500
Number of nearest neighbors	3

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Mn	4.332	0.007
1	S	0.061	0.000
2	Mn	4.332	0.007
3	P	0.032	-0.000
4	S	0.061	0.001
5	S	0.061	0.000
6	S	0.061	0.001
7	P	0.032	-0.000
8	S	0.061	0.000
9	S	0.061	0.000

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.108
Direct band gap (PBE)	0.108
Valence band maximum wrt. vacuum (PBE)	-5.275
Conduction band minimum wrt. vacuum (PBE)	-5.167

Effective masses

Property (VBM)	Value
Min eff. mass	0.72 m0
Max eff. mass	0.76 m0
DOS eff. mass	0.74 m0
Crystal coordinates	[0.333, -0.666]
Warping parameter	-0.000
Barrier height	> 40.7 meV
Distance to barrier	> 0.0158 Å-1

Property (CBM)	Value
Min eff. mass	0.62 m0
Max eff. mass	0.62 m0
DOS eff. mass	0.62 m0
Crystal coordinates	[-0.333, -0.333]
Warping parameter	0.000
Barrier height	> 59.4 meV
Distance to barrier	> 0.0158 Å-1

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Mn	1.15
1	S	-0.73
2	Mn	1.15
3	P	1.03
4	S	-0.73
5	S	-0.73
6	S	-0.73
7	P	1.06
8	S	-0.73
9	S	-0.73

Berry phase spectrum

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	3.172
Interband polarizability (y) [Å]	3.173
Interband polarizability (z) [Å]	0.380

Miscellaneous

Miscellaneous details
Unique ID	2MnPS3-1
Number of atoms	10
Number of species	3
Formula	Mn2P2S6
Reduced formula	MnPS3
Stoichiometry	ABC3
Unit cell area [Å2]	32.122
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/ICSD-COD/3el/Mn4P4S12
Old uid	Mn2P2S6-bc27e2e68843
Space group (bulk in AA-stacking)	P-31m
Space group number (bulk in AA-stacking)	162
Point group	-3m
Inversion symmetry	Yes
Layer group number	71
Layer group	p-31m
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.243
Structure origin	exfoliated02-21
Band gap (PBE) [eV]	0.108
Direct band gap (PBE) [eV]	0.108
gap_dir_nosoc	0.102
Vacuum level [eV]	2.013
Fermi level wrt. vacuum (PBE) [eV]	-5.221

Miscellaneous details
Valence band maximum wrt. vacuum (PBE) [eV]	-5.275
Conduction band minimum wrt. vacuum (PBE) [eV]	-5.167
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	3.172
Interband polarizability (y) [Å]	3.173
Interband polarizability (z) [Å]	0.380
Energy [eV]	-58.356
ICSD id of parent bulk structure	ICSD 61391
Magnetic	Yes
Total magnetic moment [μB]	9.966
Spin axis	x
Magnetic anisotropy energy, xz [meV/unit cell]	0.306
Magnetic anisotropy energy, yz [meV/unit cell]	0.306
Nearest neighbor exchange coupling [meV]	-5.298
Anisotropic exchange (out-of-plane) [meV]	-0.003
Single-ion anisotropy (out-of-plane) [meV]	-0.025
Maximum value of Sz at magnetic sites	2.500
Number of nearest neighbors	3
Topology	Trivial
Energy above convex hull [eV/atom]	0.031
Heat of formation [eV/atom]	-0.372