Material:

MnCoP

ID:

MMD-2738

Explore database:

Compounds with the same formula: MnCoP (1 entry found)
Compounds with the same elements: Mn-Co-P (1 entry 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

MnCoP

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)

5.8819

b (Å)

3.4534

c (Å)

6.6733

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

135.553

Density (g/cm3)

7.097

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-632.2 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: MnCoP

1 entry found

Compounds with the same elements: Mn-Co-P

1 entry found

Binary compounds in Mn-Co system

4 entries found

Binary compounds in Mn-P system

11 entries found

Binary compounds in Co-P system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.91 μB/cell

Averaged magnetic moment

0.99 μB/atom

Magnetic polarization, Js = μ0Ms

1.02 T (= 811.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.67 MJ/m3 (= -0.57 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.38 MJ/m3 (= -0.32 meV/cell)

Magnetic anisotropy constant, Kb-a

0.30 MJ/m3 (= 0.25 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.90

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 0.027921 0.667635 2.65 . .
2 Mn 4c 0.250000 0.972079 0.332365 2.65 . .
3 Mn 4c 0.750000 0.527921 0.832365 2.65 . .
4 Mn 4c 0.250000 0.472079 0.167635 2.65 . .
5 Co 4c 0.250000 0.357680 0.565213 0.34 . .
6 Co 4c 0.750000 0.642320 0.434787 0.34 . .
7 Co 4c 0.250000 0.857680 0.934787 0.34 . .
8 Co 4c 0.750000 0.142320 0.065213 0.34 . .
9 P 4c 0.250000 0.733794 0.625937 -0.06 . .
10 P 4c 0.750000 0.266206 0.374063 -0.06 . .
11 P 4c 0.250000 0.233794 0.874063 -0.06 . .
12 P 4c 0.750000 0.766206 0.125937 -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 4c 2 Mn 4c 3.70 .
1 Mn 4c 3 Mn 4c 2.05 .
1 Mn 4c 4 Mn 4c 4.70 .
1 Mn 4c 5 Co 4c 3.23 .
1 Mn 4c 6 Co 4c 2.05 .
1 Mn 4c 7 Co 4c 3.49 .
1 Mn 4c 8 Co 4c 2.68 .
1 Mn 4c 9 P 4c 3.12 .
1 Mn 4c 10 P 4c 2.12 .
1 Mn 4c 11 P 4c 3.32 .
1 Mn 4c 12 P 4c 3.19 .
2 Mn 4c 3 Mn 4c 4.70 .
2 Mn 4c 4 Mn 4c 2.05 .
2 Mn 4c 5 Co 4c 2.05 .
2 Mn 4c 6 Co 4c 3.23 .
2 Mn 4c 7 Co 4c 2.68 .
2 Mn 4c 8 Co 4c 3.49 .
2 Mn 4c 9 P 4c 2.12 .
2 Mn 4c 10 P 4c 3.12 .
2 Mn 4c 11 P 4c 3.19 .
2 Mn 4c 12 P 4c 3.32 .
3 Mn 4c 4 Mn 4c 3.70 .
3 Mn 4c 5 Co 4c 3.49 .
3 Mn 4c 6 Co 4c 2.68 .
3 Mn 4c 7 Co 4c 3.23 .
3 Mn 4c 8 Co 4c 2.05 .
3 Mn 4c 9 P 4c 3.32 .
3 Mn 4c 10 P 4c 3.19 .
3 Mn 4c 11 P 4c 3.12 .
3 Mn 4c 12 P 4c 2.12 .
4 Mn 4c 5 Co 4c 2.68 .
4 Mn 4c 6 Co 4c 3.49 .
4 Mn 4c 7 Co 4c 2.05 .
4 Mn 4c 8 Co 4c 3.23 .
4 Mn 4c 9 P 4c 3.19 .
4 Mn 4c 10 P 4c 3.32 .
4 Mn 4c 11 P 4c 2.12 .
4 Mn 4c 12 P 4c 3.12 .
5 Co 4c 6 Co 4c 3.22 .
5 Co 4c 7 Co 4c 3.01 .
5 Co 4c 8 Co 4c 4.51 .
5 Co 4c 9 P 4c 1.36 .
5 Co 4c 10 P 4c 3.22 .
5 Co 4c 11 P 4c 2.10 .
5 Co 4c 12 P 4c 4.39 .
6 Co 4c 7 Co 4c 4.51 .
6 Co 4c 8 Co 4c 3.01 .
6 Co 4c 9 P 4c 3.22 .
6 Co 4c 10 P 4c 1.36 .
6 Co 4c 11 P 4c 4.39 .
6 Co 4c 12 P 4c 2.10 .
7 Co 4c 8 Co 4c 3.22 .
7 Co 4c 9 P 4c 2.10 .
7 Co 4c 10 P 4c 4.39 .
7 Co 4c 11 P 4c 1.36 .
7 Co 4c 12 P 4c 3.22 .
8 Co 4c 9 P 4c 4.39 .
8 Co 4c 10 P 4c 2.10 .
8 Co 4c 11 P 4c 3.22 .
8 Co 4c 12 P 4c 1.36 .
9 P 4c 10 P 4c 3.75 .
9 P 4c 11 P 4c 2.39 .
9 P 4c 12 P 4c 4.45 .
10 P 4c 11 P 4c 4.45 .
10 P 4c 12 P 4c 2.39 .
11 P 4c 12 P 4c 3.75 .
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) = (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-20249
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