Material:

MnNiP

ID:

MMD-2794

Explore database:

Compounds with the same formula: MnNiP (2 entries 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

hexagonal

Space group number

189

Hermann-Mauguin

P-62m

Hall

P -6 -2

Point group

-6m2

Structure data:

Normalized formula

MnNiP

The number of formula units per unit cell

3

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.8540

b (Å)

5.8540

c (Å)

3.4640

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

102.805

Density (g/cm3)

7.007

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-536.3 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: MnNiP

2 entries 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

7.02 μB/cell

Averaged magnetic moment

0.78 μB/atom

Magnetic polarization, Js = μ0Ms

0.80 T (= 636.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.00 MJ/m3 (= 0.00 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.05

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 3f 0.600394 0.000000 0.000000 2.31 . .
2 Mn 3f 0.000000 0.600394 0.000000 2.31 . .
3 Mn 3f 0.399606 0.399606 0.000000 2.31 . .
4 Ni 3g 0.257630 0.000000 0.500000 0.03 . .
5 Ni 3g 0.000000 0.257630 0.500000 0.03 . .
6 Ni 3g 0.742370 0.742370 0.500000 0.03 . .
7 P 1a 0.000000 0.000000 0.000000 -0.08 . .
8 P 2d 0.333333 0.666667 0.500000 -0.06 . .
9 P 2d 0.666667 0.333333 0.500000 -0.06 . .
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 3f 2 Mn 3f 3.10 .
1 Mn 3f 3 Mn 3f 3.10 .
1 Mn 3f 4 Ni 3g 2.65 .
1 Mn 3f 5 Ni 3g 2.69 .
1 Mn 3f 6 Ni 3g 2.69 .
1 Mn 3f 7 P 1a 2.34 .
1 Mn 3f 8 P 2d 2.49 .
1 Mn 3f 9 P 2d 2.49 .
2 Mn 3f 3 Mn 3f 3.10 .
2 Mn 3f 4 Ni 3g 2.69 .
2 Mn 3f 5 Ni 3g 2.65 .
2 Mn 3f 6 Ni 3g 2.69 .
2 Mn 3f 7 P 1a 2.34 .
2 Mn 3f 8 P 2d 2.49 .
2 Mn 3f 9 P 2d 2.49 .
3 Mn 3f 4 Ni 3g 2.69 .
3 Mn 3f 5 Ni 3g 2.69 .
3 Mn 3f 6 Ni 3g 2.65 .
3 Mn 3f 7 P 1a 2.34 .
3 Mn 3f 8 P 2d 2.49 .
3 Mn 3f 9 P 2d 2.49 .
4 Ni 3g 5 Ni 3g 2.61 .
4 Ni 3g 6 Ni 3g 2.61 .
4 Ni 3g 7 P 1a 2.30 .
4 Ni 3g 8 P 2d 2.21 .
4 Ni 3g 9 P 2d 2.21 .
5 Ni 3g 6 Ni 3g 2.61 .
5 Ni 3g 7 P 1a 2.30 .
5 Ni 3g 8 P 2d 2.21 .
5 Ni 3g 9 P 2d 2.21 .
6 Ni 3g 7 P 1a 2.30 .
6 Ni 3g 8 P 2d 2.21 .
6 Ni 3g 9 P 2d 2.21 .
7 P 1a 8 P 2d 3.80 .
7 P 1a 9 P 2d 3.80 .
8 P 2d 9 P 2d 3.38 .
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:

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) = (12, 12, 18) 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-975423
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