Structure info | |
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Layer group | p-31m |
Layer group number | 71 |
Structure origin | exfoliated02-21 |
ICSD id of parent bulk structure | ICSD 61391 |
Stability | |
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Energy above convex hull [eV/atom] | 0.031 |
Heat of formation [eV/atom] | -0.372 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | Yes |
Topology | Trivial |
Band gap (PBE) [eV] | 0.108 |
Symmetries | |
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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 | |
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Formula | Mn2P2S6 |
Stoichiometry | ABC3 |
Number of atoms | 10 |
Unit cell area [Å2] | 32.122 |
Thickness [Å] | 3.243 |
Mn2P2S6 (2MnPS3-1) | |
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Heat of formation [eV/atom] | -0.37 |
Energy above convex hull [eV/atom] | 0.03 |
Monolayers from C2DB | |
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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 | |
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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 |
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 | |
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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] | |
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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 |
Property (VBM) | Value |
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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 |
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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 |
Properties | |
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Interband polarizability (x) [Å] | 3.172 |
Interband polarizability (y) [Å] | 3.173 |
Interband polarizability (z) [Å] | 0.380 |
Miscellaneous details | |
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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 | |
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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 |