Material:

MnNbP

ID:

MMD-3018

Explore database:

Compounds with the same formula: MnNbP (1 entry found)
Compounds with the same elements: Mn-Nb-P (2 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

MnNbP

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.1859

b (Å)

3.5887

c (Å)

7.1693

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

159.152

Density (g/cm3)

7.463

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-826.3 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: MnNbP

1 entry found

Compounds with the same elements: Mn-Nb-P

2 entries found

Binary compounds in Mn-Nb system

1 entry found

Binary compounds in Mn-P system

11 entries found

Binary compounds in Nb-P system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.29 μB/cell

Averaged magnetic moment

0.36 μB/atom

Magnetic polarization, Js = μ0Ms

0.31 T (= 246.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4c 0.750000 0.859701 0.558438 1.11 . .
2 Mn 4c 0.250000 0.140299 0.441562 1.11 . .
3 Mn 4c 0.750000 0.359701 0.941562 1.10 . .
4 Mn 4c 0.250000 0.640299 0.058438 1.10 . .
5 Nb 4c 0.250000 0.528098 0.674273 -0.06 . .
6 Nb 4c 0.750000 0.471902 0.325727 -0.06 . .
7 Nb 4c 0.250000 0.028098 0.825727 -0.06 . .
8 Nb 4c 0.750000 0.971902 0.174273 -0.06 . .
9 P 4c 0.250000 0.272668 0.127326 -0.02 . .
10 P 4c 0.750000 0.727332 0.872674 -0.02 . .
11 P 4c 0.250000 0.772668 0.372674 -0.02 . .
12 P 4c 0.750000 0.227332 0.627326 -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 4c 2 Mn 4c 3.36 .
1 Mn 4c 3 Mn 4c 3.28 .
1 Mn 4c 4 Mn 4c 4.80 .
1 Mn 4c 5 Nb 4c 3.42 .
1 Mn 4c 6 Nb 4c 2.17 .
1 Mn 4c 7 Nb 4c 3.69 .
1 Mn 4c 8 Nb 4c 2.78 .
1 Mn 4c 9 P 4c 4.62 .
1 Mn 4c 10 P 4c 2.30 .
1 Mn 4c 11 P 4c 3.38 .
1 Mn 4c 12 P 4c 1.41 .
2 Mn 4c 3 Mn 4c 4.80 .
2 Mn 4c 4 Mn 4c 3.28 .
2 Mn 4c 5 Nb 4c 2.17 .
2 Mn 4c 6 Nb 4c 3.42 .
2 Mn 4c 7 Nb 4c 2.78 .
2 Mn 4c 8 Nb 4c 3.69 .
2 Mn 4c 9 P 4c 2.30 .
2 Mn 4c 10 P 4c 4.62 .
2 Mn 4c 11 P 4c 1.41 .
2 Mn 4c 12 P 4c 3.38 .
3 Mn 4c 4 Mn 4c 3.36 .
3 Mn 4c 5 Nb 4c 3.69 .
3 Mn 4c 6 Nb 4c 2.78 .
3 Mn 4c 7 Nb 4c 3.42 .
3 Mn 4c 8 Nb 4c 2.17 .
3 Mn 4c 9 P 4c 3.38 .
3 Mn 4c 10 P 4c 1.41 .
3 Mn 4c 11 P 4c 4.62 .
3 Mn 4c 12 P 4c 2.30 .
4 Mn 4c 5 Nb 4c 2.78 .
4 Mn 4c 6 Nb 4c 3.69 .
4 Mn 4c 7 Nb 4c 2.17 .
4 Mn 4c 8 Nb 4c 3.42 .
4 Mn 4c 9 P 4c 1.41 .
4 Mn 4c 10 P 4c 3.38 .
4 Mn 4c 11 P 4c 2.30 .
4 Mn 4c 12 P 4c 4.62 .
5 Nb 4c 6 Nb 4c 3.98 .
5 Nb 4c 7 Nb 4c 2.10 .
5 Nb 4c 8 Nb 4c 5.00 .
5 Nb 4c 9 P 4c 3.37 .
5 Nb 4c 10 P 4c 3.48 .
5 Nb 4c 11 P 4c 2.33 .
5 Nb 4c 12 P 4c 3.29 .
6 Nb 4c 7 Nb 4c 5.00 .
6 Nb 4c 8 Nb 4c 2.10 .
6 Nb 4c 9 P 4c 3.48 .
6 Nb 4c 10 P 4c 3.37 .
6 Nb 4c 11 P 4c 3.29 .
6 Nb 4c 12 P 4c 2.33 .
7 Nb 4c 8 Nb 4c 3.98 .
7 Nb 4c 9 P 4c 2.33 .
7 Nb 4c 10 P 4c 3.29 .
7 Nb 4c 11 P 4c 3.37 .
7 Nb 4c 12 P 4c 3.48 .
8 Nb 4c 9 P 4c 3.29 .
8 Nb 4c 10 P 4c 2.33 .
8 Nb 4c 11 P 4c 3.48 .
8 Nb 4c 12 P 4c 3.37 .
9 P 4c 10 P 4c 3.94 .
9 P 4c 11 P 4c 2.51 .
9 P 4c 12 P 4c 4.74 .
10 P 4c 11 P 4c 4.74 .
10 P 4c 12 P 4c 2.51 .
11 P 4c 12 P 4c 3.94 .
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) = (None, None, None) 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-20335
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