Material:

Mn3NiP2

ID:

MMD-2577

Explore database:

Compounds with the same formula: Mn3NiP2 (1 entry found)
Compounds with the same elements: Mn-Ni-P (6 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

Structure data:

Normalized formula

Mn3NiP2

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.4708

b (Å)

6.8112

c (Å)

5.8805

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

139.018

Density (g/cm3)

6.819

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-517.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Mn3NiP2

1 entry found

Compounds with the same elements: Mn-Ni-P

6 entries found

Binary compounds in Mn-Ni system

5 entries found

Binary compounds in Mn-P system

11 entries found

Binary compounds in Ni-P system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.75 μB/cell

Averaged magnetic moment

1.06 μB/atom

Magnetic polarization, Js = μ0Ms

1.07 T (= 851.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.83 MJ/m3 (= -1.59 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.91 MJ/m3 (= -0.79 meV/cell)

Magnetic anisotropy constant, Kb-a

0.92 MJ/m3 (= 0.80 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.47

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2a 0.000000 0.638831 0.811045 0.96 . .
2 Mn 2a 0.000000 0.138831 0.188955 0.96 . .
3 Mn 2b 0.500000 0.470388 0.086787 2.52 . .
4 Mn 2b 0.500000 0.970388 0.913213 2.52 . .
5 Mn 2a 0.000000 0.533833 0.418343 2.52 . .
6 Mn 2a 0.000000 0.033833 0.581657 2.52 . .
7 Ni 2b 0.500000 0.352908 0.681751 0.15 . .
8 Ni 2b 0.500000 0.852908 0.318249 0.15 . .
9 P 2b 0.500000 0.737902 0.627031 -0.06 . .
10 P 2b 0.500000 0.237902 0.372969 -0.06 . .
11 P 2a 0.000000 0.266137 0.883285 -0.07 . .
12 P 2a 0.000000 0.766137 0.116715 -0.07 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Mn 2a 2 Mn 2a 4.07 .
1 Mn 2a 3 Mn 2b 2.64 .
1 Mn 2a 4 Mn 2b 2.91 .
1 Mn 2a 5 Mn 2a 2.42 .
1 Mn 2a 6 Mn 2a 3.01 .
1 Mn 2a 7 Ni 2b 2.72 .
1 Mn 2a 8 Ni 2b 3.68 .
1 Mn 2a 9 P 2b 2.15 .
1 Mn 2a 10 P 2b 4.14 .
1 Mn 2a 11 P 2a 2.57 .
1 Mn 2a 12 P 2a 2.00 .
2 Mn 2a 3 Mn 2b 2.91 .
2 Mn 2a 4 Mn 2b 2.64 .
2 Mn 2a 5 Mn 2a 3.01 .
2 Mn 2a 6 Mn 2a 2.42 .
2 Mn 2a 7 Ni 2b 3.68 .
2 Mn 2a 8 Ni 2b 2.72 .
2 Mn 2a 9 P 2b 4.14 .
2 Mn 2a 10 P 2b 2.15 .
2 Mn 2a 11 P 2a 2.00 .
2 Mn 2a 12 P 2a 2.57 .
3 Mn 2b 4 Mn 2b 3.56 .
3 Mn 2b 5 Mn 2a 2.65 .
3 Mn 2b 6 Mn 2a 4.51 .
3 Mn 2b 7 Ni 2b 2.51 .
3 Mn 2b 8 Ni 2b 2.94 .
3 Mn 2b 9 P 2b 3.26 .
3 Mn 2b 10 P 2b 2.31 .
3 Mn 2b 11 P 2a 2.53 .
3 Mn 2b 12 P 2a 2.66 .
4 Mn 2b 5 Mn 2a 4.51 .
4 Mn 2b 6 Mn 2a 2.65 .
4 Mn 2b 7 Ni 2b 2.94 .
4 Mn 2b 8 Ni 2b 2.51 .
4 Mn 2b 9 P 2b 2.31 .
4 Mn 2b 10 P 2b 3.26 .
4 Mn 2b 11 P 2a 2.66 .
4 Mn 2b 12 P 2a 2.53 .
5 Mn 2a 6 Mn 2a 3.54 .
5 Mn 2a 7 Ni 2b 2.63 .
5 Mn 2a 8 Ni 2b 2.84 .
5 Mn 2a 9 P 2b 2.54 .
5 Mn 2a 10 P 2b 2.67 .
5 Mn 2a 11 P 2a 3.29 .
5 Mn 2a 12 P 2a 2.38 .
6 Mn 2a 7 Ni 2b 2.84 .
6 Mn 2a 8 Ni 2b 2.63 .
6 Mn 2a 9 P 2b 2.67 .
6 Mn 2a 10 P 2b 2.54 .
6 Mn 2a 11 P 2a 2.38 .
6 Mn 2a 12 P 2a 3.29 .
7 Ni 2b 8 Ni 2b 4.02 .
7 Ni 2b 9 P 2b 2.64 .
7 Ni 2b 10 P 2b 1.98 .
7 Ni 2b 11 P 2a 2.18 .
7 Ni 2b 12 P 2a 4.18 .
8 Ni 2b 9 P 2b 1.98 .
8 Ni 2b 10 P 2b 2.64 .
8 Ni 2b 11 P 2a 4.18 .
8 Ni 2b 12 P 2a 2.18 .
9 P 2b 10 P 2b 3.72 .
9 P 2b 11 P 2a 3.95 .
9 P 2b 12 P 2a 3.37 .
10 P 2b 11 P 2a 3.37 .
10 P 2b 12 P 2a 3.95 .
11 P 2a 12 P 2a 3.67 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (18, 10, 10) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1221804
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: