Material:

MnNiP2

ID:

MMD-2547

Explore database:

Compounds with the same formula: MnNiP2 (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

MnNiP2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.2080

b (Å)

5.7212

c (Å)

5.1783

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

95.040

Density (g/cm3)

6.135

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-524.0 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: MnNiP2

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

1.35 μB/cell

Averaged magnetic moment

0.17 μB/atom

Magnetic polarization, Js = μ0Ms

0.17 T (= 135.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.11 MJ/m3 (= 0.07 meV/cell)

Magnetic anisotropy constant, Kb-c

0.11 MJ/m3 (= 0.07 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.00 MJ/m3 (= -0.00 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

2.29

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2b 0.500000 0.495714 0.058740 0.70 . .
2 Mn 2b 0.500000 0.995714 0.941260 0.70 . .
3 Ni 2a 0.000000 0.498144 0.450375 -0.01 . .
4 Ni 2a 0.000000 0.998144 0.549625 -0.01 . .
5 P 2b 0.500000 0.314748 0.683509 -0.02 . .
6 P 2b 0.500000 0.814748 0.316491 -0.02 . .
7 P 2a 0.000000 0.691394 0.832289 -0.02 . .
8 P 2a 0.000000 0.191394 0.167711 -0.02 . .
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 2b 2 Mn 2b 2.92 .
1 Mn 2b 3 Ni 2a 2.59 .
1 Mn 2b 4 Ni 2a 4.14 .
1 Mn 2b 5 P 2b 2.20 .
1 Mn 2b 6 P 2b 2.26 .
1 Mn 2b 7 P 2a 2.28 .
1 Mn 2b 8 P 2a 2.43 .
2 Mn 2b 3 Ni 2a 4.14 .
2 Mn 2b 4 Ni 2a 2.59 .
2 Mn 2b 5 P 2b 2.26 .
2 Mn 2b 6 P 2b 2.20 .
2 Mn 2b 7 P 2a 2.43 .
2 Mn 2b 8 P 2a 2.28 .
3 Ni 2a 4 Ni 2a 2.91 .
3 Ni 2a 5 P 2b 2.27 .
3 Ni 2a 6 P 2b 2.52 .
3 Ni 2a 7 P 2a 2.27 .
3 Ni 2a 8 P 2a 2.29 .
4 Ni 2a 5 P 2b 2.52 .
4 Ni 2a 6 P 2b 2.27 .
4 Ni 2a 7 P 2a 2.29 .
4 Ni 2a 8 P 2a 2.27 .
5 P 2b 6 P 2b 3.43 .
5 P 2b 7 P 2a 2.79 .
5 P 2b 8 P 2a 3.06 .
6 P 2b 7 P 2a 3.06 .
6 P 2b 8 P 2a 2.79 .
7 P 2a 8 P 2a 3.35 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (20, 12, 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-1221342
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