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
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

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

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

ABC3/2MnPS3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

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

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

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
DOS BZ

VBM
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
CBM
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

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

ABC3/2MnPS3/1/berry-phases0.png

ABC3/2MnPS3/1/rpa-pol-x.png ABC3/2MnPS3/1/rpa-pol-z.png
ABC3/2MnPS3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 3.172
Interband polarizability (y) [Å] 3.173
Interband polarizability (z) [Å] 0.380

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