Material:

FeCoP

ID:

MMD-2482

Explore database:

Compounds with the same formula: FeCoP (1 entry found)
Compounds with the same elements: Fe-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

FeCoP

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)

5.7116

b (Å)

3.5270

c (Å)

6.5253

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

131.451

Density (g/cm3)

7.365

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-551.6 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: FeCoP

1 entry found

Compounds with the same elements: Fe-Co-P

1 entry found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-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

8.14 μB/cell

Averaged magnetic moment

0.68 μB/atom

Magnetic polarization, Js = μ0Ms

0.72 T (= 573.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.71 MJ/m3 (= 0.59 meV/cell)

Magnetic anisotropy constant, Kb-c

0.48 MJ/m3 (= 0.40 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.23 MJ/m3 (= -0.19 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.31

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.250000 0.030238 0.161877 1.74 . .
2 Fe 4c 0.250000 0.530238 0.338123 1.74 . .
3 Fe 4c 0.750000 0.969762 0.838123 1.74 . .
4 Fe 4c 0.750000 0.469762 0.661877 1.74 . .
5 Co 4c 0.250000 0.139106 0.567890 0.36 . .
6 Co 4c 0.250000 0.639106 0.932110 0.36 . .
7 Co 4c 0.750000 0.860894 0.432110 0.36 . .
8 Co 4c 0.750000 0.360894 0.067890 0.36 . .
9 P 4c 0.250000 0.757072 0.618719 -0.04 . .
10 P 4c 0.250000 0.257072 0.881281 -0.04 . .
11 P 4c 0.750000 0.242928 0.381281 -0.04 . .
12 P 4c 0.750000 0.742928 0.118719 -0.04 . .
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 Fe 4c 2 Fe 4c 2.11 .
1 Fe 4c 3 Fe 4c 3.56 .
1 Fe 4c 4 Fe 4c 4.60 .
1 Fe 4c 5 Co 4c 2.68 .
1 Fe 4c 6 Co 4c 2.04 .
1 Fe 4c 7 Co 4c 3.41 .
1 Fe 4c 8 Co 4c 3.15 .
1 Fe 4c 9 P 4c 3.13 .
1 Fe 4c 10 P 4c 2.00 .
1 Fe 4c 11 P 4c 3.28 .
1 Fe 4c 12 P 4c 3.04 .
2 Fe 4c 3 Fe 4c 4.60 .
2 Fe 4c 4 Fe 4c 3.56 .
2 Fe 4c 5 Co 4c 2.04 .
2 Fe 4c 6 Co 4c 2.68 .
2 Fe 4c 7 Co 4c 3.15 .
2 Fe 4c 8 Co 4c 3.41 .
2 Fe 4c 9 P 4c 2.00 .
2 Fe 4c 10 P 4c 3.13 .
2 Fe 4c 11 P 4c 3.04 .
2 Fe 4c 12 P 4c 3.28 .
3 Fe 4c 4 Fe 4c 2.11 .
3 Fe 4c 5 Co 4c 3.41 .
3 Fe 4c 6 Co 4c 3.15 .
3 Fe 4c 7 Co 4c 2.68 .
3 Fe 4c 8 Co 4c 2.04 .
3 Fe 4c 9 P 4c 3.28 .
3 Fe 4c 10 P 4c 3.04 .
3 Fe 4c 11 P 4c 3.13 .
3 Fe 4c 12 P 4c 2.00 .
4 Fe 4c 5 Co 4c 3.15 .
4 Fe 4c 6 Co 4c 3.41 .
4 Fe 4c 7 Co 4c 2.04 .
4 Fe 4c 8 Co 4c 2.68 .
4 Fe 4c 9 P 4c 3.04 .
4 Fe 4c 10 P 4c 3.28 .
4 Fe 4c 11 P 4c 2.00 .
4 Fe 4c 12 P 4c 3.13 .
5 Co 4c 6 Co 4c 2.96 .
5 Co 4c 7 Co 4c 3.15 .
5 Co 4c 8 Co 4c 4.41 .
5 Co 4c 9 P 4c 1.39 .
5 Co 4c 10 P 4c 2.09 .
5 Co 4c 11 P 4c 3.13 .
5 Co 4c 12 P 4c 4.32 .
6 Co 4c 7 Co 4c 4.41 .
6 Co 4c 8 Co 4c 3.15 .
6 Co 4c 9 P 4c 2.09 .
6 Co 4c 10 P 4c 1.39 .
6 Co 4c 11 P 4c 4.32 .
6 Co 4c 12 P 4c 3.13 .
7 Co 4c 8 Co 4c 2.96 .
7 Co 4c 9 P 4c 3.13 .
7 Co 4c 10 P 4c 4.32 .
7 Co 4c 11 P 4c 1.39 .
7 Co 4c 12 P 4c 2.09 .
8 Co 4c 9 P 4c 4.32 .
8 Co 4c 10 P 4c 3.13 .
8 Co 4c 11 P 4c 2.09 .
8 Co 4c 12 P 4c 1.39 .
9 P 4c 10 P 4c 2.46 .
9 P 4c 11 P 4c 3.67 .
9 P 4c 12 P 4c 4.34 .
10 P 4c 11 P 4c 4.34 .
10 P 4c 12 P 4c 3.67 .
11 P 4c 12 P 4c 2.46 .
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, 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-1095664
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