Material:

Mn2FeCoP2

ID:

MMD-3532

Explore database:

Compounds with the same formula: Mn2FeCoP2 (1 entry found)
Compounds with the same elements: Mn-Fe-Co-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

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

Structure data:

Normalized formula

Mn2FeCoP2

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)

3.5038

b (Å)

6.6662

c (Å)

5.8035

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

135.553

Density (g/cm3)

7.022

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-587.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Mn2FeCoP2

1 entry found

Compounds with the same elements: Mn-Fe-Co-P

2 entries found

Ternary compounds in Mn-Fe-Co system

No entries found

Ternary compounds in Mn-Fe-P system

5 entries found

Ternary compounds in Mn-Co-P system

1 entry found

Ternary compounds in Fe-Co-P system

1 entry found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.38 μB/cell

Averaged magnetic moment

0.95 μB/atom

Magnetic polarization, Js = μ0Ms

0.98 T (= 779.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.52 MJ/m3 (= -0.44 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.30 MJ/m3 (= -0.26 meV/cell)

Magnetic anisotropy constant, Kb-a

0.21 MJ/m3 (= 0.18 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.82

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 0.527926 0.579178 2.57 . .
2 Mn 2b 0.500000 0.027926 0.420822 2.57 . .
3 Mn 2a 0.000000 0.471021 0.920483 2.55 . .
4 Mn 2a 0.000000 0.971021 0.079517 2.55 . .
5 Fe 2a 0.000000 0.354664 0.312017 0.33 . .
6 Fe 2a 0.000000 0.854664 0.687983 0.33 . .
7 Co 2b 0.500000 0.647594 0.183776 0.28 . .
8 Co 2b 0.500000 0.147594 0.816224 0.28 . .
9 P 2b 0.500000 0.267341 0.127261 -0.06 . .
10 P 2b 0.500000 0.767341 0.872739 -0.06 . .
11 P 2a 0.000000 0.731454 0.376537 -0.06 . .
12 P 2a 0.000000 0.231454 0.623463 -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 2b 2 Mn 2b 3.46 .
1 Mn 2b 3 Mn 2a 2.67 .
1 Mn 2b 4 Mn 2a 4.49 .
1 Mn 2b 5 Fe 2a 2.61 .
1 Mn 2b 6 Fe 2a 2.87 .
1 Mn 2b 7 Co 2b 2.43 .
1 Mn 2b 8 Co 2b 2.88 .
1 Mn 2b 9 P 2b 3.15 .
1 Mn 2b 10 P 2b 2.33 .
1 Mn 2b 11 P 2a 2.51 .
1 Mn 2b 12 P 2a 2.65 .
2 Mn 2b 3 Mn 2a 4.49 .
2 Mn 2b 4 Mn 2a 2.67 .
2 Mn 2b 5 Fe 2a 2.87 .
2 Mn 2b 6 Fe 2a 2.61 .
2 Mn 2b 7 Co 2b 2.88 .
2 Mn 2b 8 Co 2b 2.43 .
2 Mn 2b 9 P 2b 2.33 .
2 Mn 2b 10 P 2b 3.15 .
2 Mn 2b 11 P 2a 2.65 .
2 Mn 2b 12 P 2a 2.51 .
3 Mn 2a 4 Mn 2a 3.46 .
3 Mn 2a 5 Fe 2a 2.40 .
3 Mn 2a 6 Fe 2a 2.89 .
3 Mn 2a 7 Co 2b 2.61 .
3 Mn 2a 8 Co 2b 2.84 .
3 Mn 2a 9 P 2b 2.52 .
3 Mn 2a 10 P 2b 2.65 .
3 Mn 2a 11 P 2a 3.17 .
3 Mn 2a 12 P 2a 2.35 .
4 Mn 2a 5 Fe 2a 2.89 .
4 Mn 2a 6 Fe 2a 2.40 .
4 Mn 2a 7 Co 2b 2.84 .
4 Mn 2a 8 Co 2b 2.61 .
4 Mn 2a 9 P 2b 2.65 .
4 Mn 2a 10 P 2b 2.52 .
4 Mn 2a 11 P 2a 2.35 .
4 Mn 2a 12 P 2a 3.17 .
5 Fe 2a 6 Fe 2a 3.98 .
5 Fe 2a 7 Co 2b 2.73 .
5 Fe 2a 8 Co 2b 3.64 .
5 Fe 2a 9 P 2b 2.13 .
5 Fe 2a 10 P 2b 4.14 .
5 Fe 2a 11 P 2a 2.54 .
5 Fe 2a 12 P 2a 1.99 .
6 Fe 2a 7 Co 2b 3.64 .
6 Fe 2a 8 Co 2b 2.73 .
6 Fe 2a 9 P 2b 4.14 .
6 Fe 2a 10 P 2b 2.13 .
6 Fe 2a 11 P 2a 1.99 .
6 Fe 2a 12 P 2a 2.54 .
7 Co 2b 8 Co 2b 3.96 .
7 Co 2b 9 P 2b 2.56 .
7 Co 2b 10 P 2b 1.97 .
7 Co 2b 11 P 2a 2.15 .
7 Co 2b 12 P 2a 4.16 .
8 Co 2b 9 P 2b 1.97 .
8 Co 2b 10 P 2b 2.56 .
8 Co 2b 11 P 2a 4.16 .
8 Co 2b 12 P 2a 2.15 .
9 P 2b 10 P 2b 3.65 .
9 P 2b 11 P 2a 3.84 .
9 P 2b 12 P 2a 3.38 .
10 P 2b 11 P 2a 3.38 .
10 P 2b 12 P 2a 3.84 .
11 P 2a 12 P 2a 3.63 .
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-1221920
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