Material:

FeCoAs

ID:

MMD-2784

Explore database:

Compounds with the same formula: FeCoAs (1 entry found)
Compounds with the same elements: Fe-Co-As (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

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

Structure data:

Normalized formula

FeCoAs

The number of formula units per unit cell

6

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

12

Structure search

MP

Lattice parameters:

a (Å)

3.5899

b (Å)

10.3584

c (Å)

6.0220

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

223.931

Density (g/cm3)

8.440

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-100.2 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: FeCoAs

1 entry found

Compounds with the same elements: Fe-Co-As

2 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-As system

4 entries found

Binary compounds in Co-As system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

13.25 μB/cell

Averaged magnetic moment

0.74 μB/atom

Magnetic polarization, Js = μ0Ms

0.69 T (= 549.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.44 MJ/m3 (= 0.61 meV/cell)

Magnetic anisotropy constant, Kb-c

0.12 MJ/m3 (= 0.17 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.31 MJ/m3 (= -0.44 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.07

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2g 0.000000 0.295241 0.201675 2.12 . .
2 Fe 2g 0.000000 0.295241 0.798325 2.12 . .
3 Fe 1a 0.000000 0.905462 0.000000 2.04 . .
4 Fe 2g 0.000000 0.796468 0.299510 2.17 . .
5 Fe 2g 0.000000 0.796468 0.700490 2.17 . .
6 Fe 1d 0.500000 0.745192 0.500000 0.90 . .
7 Co 2h 0.500000 0.626049 0.129362 0.17 . .
8 Co 2h 0.000000 0.401665 0.500000 0.93 . .
9 Co 1b 0.500000 0.245416 0.000000 0.21 . .
10 Co 1c 0.500000 0.123620 0.371480 0.26 . .
11 Co 2h 0.500000 0.123620 0.628520 0.26 . .
12 Co 2h 0.500000 0.626049 0.870638 0.17 . .
13 As 1b 0.000000 0.000857 0.500000 -0.03 . .
14 As 2h 0.500000 0.495339 0.335406 -0.03 . .
15 As 2h 0.500000 0.999317 0.834295 -0.03 . .
16 As 2h 0.500000 0.999317 0.165705 -0.03 . .
17 As 2h 0.000000 0.501654 0.000000 -0.03 . .
18 As 1a 0.500000 0.495339 0.664594 -0.03 . .
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 2g 2 Fe 2g 2.43 .
1 Fe 2g 3 Fe 1a 4.22 .
1 Fe 2g 4 Fe 2g 5.20 .
1 Fe 2g 5 Fe 2g 5.98 .
1 Fe 2g 6 Fe 1d 5.31 .
1 Fe 2g 7 Co 2h 3.89 .
1 Fe 2g 8 Co 2h 2.11 .
1 Fe 2g 9 Co 1b 2.23 .
1 Fe 2g 10 Co 1c 2.73 .
1 Fe 2g 11 Co 2h 3.60 .
1 Fe 2g 12 Co 2h 4.35 .
1 Fe 2g 13 As 1b 3.54 .
1 Fe 2g 14 As 2h 2.86 .
1 Fe 2g 15 As 2h 4.18 .
1 Fe 2g 16 As 2h 3.56 .
1 Fe 2g 17 As 2h 2.46 .
1 Fe 2g 18 As 1a 3.91 .
2 Fe 2g 3 Fe 1a 4.22 .
2 Fe 2g 4 Fe 2g 5.98 .
2 Fe 2g 5 Fe 2g 5.20 .
2 Fe 2g 6 Fe 1d 5.31 .
2 Fe 2g 7 Co 2h 4.35 .
2 Fe 2g 8 Co 2h 2.11 .
2 Fe 2g 9 Co 1b 2.23 .
2 Fe 2g 10 Co 1c 3.60 .
2 Fe 2g 11 Co 2h 2.73 .
2 Fe 2g 12 Co 2h 3.89 .
2 Fe 2g 13 As 1b 3.54 .
2 Fe 2g 14 As 2h 3.91 .
2 Fe 2g 15 As 2h 3.56 .
2 Fe 2g 16 As 2h 4.18 .
2 Fe 2g 17 As 2h 2.46 .
2 Fe 2g 18 As 1a 2.86 .
3 Fe 1a 4 Fe 2g 2.13 .
3 Fe 1a 5 Fe 2g 2.13 .
3 Fe 1a 6 Fe 1d 3.88 .
3 Fe 1a 7 Co 2h 3.49 .
3 Fe 1a 8 Co 2h 5.96 .
3 Fe 1a 9 Co 1b 3.95 .
3 Fe 1a 10 Co 1c 3.65 .
3 Fe 1a 11 Co 2h 3.65 .
3 Fe 1a 12 Co 2h 3.49 .
3 Fe 1a 13 As 1b 3.17 .
3 Fe 1a 14 As 2h 5.03 .
3 Fe 1a 15 As 2h 2.27 .
3 Fe 1a 16 As 2h 2.27 .
3 Fe 1a 17 As 2h 4.18 .
3 Fe 1a 18 As 1a 5.03 .
4 Fe 2g 5 Fe 2g 2.41 .
4 Fe 2g 6 Fe 1d 2.23 .
4 Fe 2g 7 Co 2h 2.72 .
4 Fe 2g 8 Co 2h 4.26 .
4 Fe 2g 9 Co 1b 5.30 .
4 Fe 2g 10 Co 1c 3.86 .
4 Fe 2g 11 Co 2h 4.32 .
4 Fe 2g 12 Co 2h 3.61 .
4 Fe 2g 13 As 1b 2.44 .
4 Fe 2g 14 As 2h 3.61 .
4 Fe 2g 15 As 2h 3.94 .
4 Fe 2g 16 As 2h 2.88 .
4 Fe 2g 17 As 2h 3.55 .
4 Fe 2g 18 As 1a 4.22 .
5 Fe 2g 6 Fe 1d 2.23 .
5 Fe 2g 7 Co 2h 3.61 .
5 Fe 2g 8 Co 2h 4.26 .
5 Fe 2g 9 Co 1b 5.30 .
5 Fe 2g 10 Co 1c 4.32 .
5 Fe 2g 11 Co 2h 3.86 .
5 Fe 2g 12 Co 2h 2.72 .
5 Fe 2g 13 As 1b 2.44 .
5 Fe 2g 14 As 2h 4.22 .
5 Fe 2g 15 As 2h 2.88 .
5 Fe 2g 16 As 2h 3.94 .
5 Fe 2g 17 As 2h 3.55 .
5 Fe 2g 18 As 1a 3.61 .
6 Fe 1d 7 Co 2h 2.55 .
6 Fe 1d 8 Co 2h 3.99 .
6 Fe 1d 9 Co 1b 5.99 .
6 Fe 1d 10 Co 1c 4.00 .
6 Fe 1d 11 Co 2h 4.00 .
6 Fe 1d 12 Co 2h 2.55 .
6 Fe 1d 13 As 1b 3.20 .
6 Fe 1d 14 As 2h 2.77 .
6 Fe 1d 15 As 2h 3.31 .
6 Fe 1d 16 As 2h 3.31 .
6 Fe 1d 17 As 2h 4.32 .
6 Fe 1d 18 As 1a 2.77 .
7 Co 2h 8 Co 2h 3.69 .
7 Co 2h 9 Co 1b 4.02 .
7 Co 2h 10 Co 1c 5.36 .
7 Co 2h 11 Co 2h 5.97 .
7 Co 2h 12 Co 2h 1.56 .
7 Co 2h 13 As 1b 4.82 .
7 Co 2h 14 As 2h 1.84 .
7 Co 2h 15 As 2h 4.26 .
7 Co 2h 16 As 2h 3.87 .
7 Co 2h 17 As 2h 2.34 .
7 Co 2h 18 As 1a 3.11 .
8 Co 2h 9 Co 1b 3.86 .
8 Co 2h 10 Co 1c 3.48 .
8 Co 2h 11 Co 2h 3.48 .
8 Co 2h 12 Co 2h 3.69 .
8 Co 2h 13 As 1b 4.15 .
8 Co 2h 14 As 2h 2.27 .
8 Co 2h 15 As 2h 4.96 .
8 Co 2h 16 As 2h 4.96 .
8 Co 2h 17 As 2h 3.18 .
8 Co 2h 18 As 1a 2.27 .
9 Co 1b 10 Co 1c 2.57 .
9 Co 1b 11 Co 2h 2.57 .
9 Co 1b 12 Co 2h 4.02 .
9 Co 1b 13 As 1b 4.32 .
9 Co 1b 14 As 2h 3.28 .
9 Co 1b 15 As 2h 2.74 .
9 Co 1b 16 As 2h 2.74 .
9 Co 1b 17 As 2h 3.20 .
9 Co 1b 18 As 1a 3.28 .
10 Co 1c 11 Co 2h 1.55 .
10 Co 1c 12 Co 2h 5.97 .
10 Co 1c 13 As 1b 2.33 .
10 Co 1c 14 As 2h 3.86 .
10 Co 1c 15 As 2h 3.07 .
10 Co 1c 16 As 2h 1.79 .
10 Co 1c 17 As 2h 4.85 .
10 Co 1c 18 As 1a 4.24 .
11 Co 2h 12 Co 2h 5.36 .
11 Co 2h 13 As 1b 2.33 .
11 Co 2h 14 As 2h 4.24 .
11 Co 2h 15 As 2h 1.79 .
11 Co 2h 16 As 2h 3.07 .
11 Co 2h 17 As 2h 4.85 .
11 Co 2h 18 As 1a 3.86 .
12 Co 2h 13 As 1b 4.82 .
12 Co 2h 14 As 2h 3.11 .
12 Co 2h 15 As 2h 3.87 .
12 Co 2h 16 As 2h 4.26 .
12 Co 2h 17 As 2h 2.34 .
12 Co 2h 18 As 1a 1.84 .
13 As 1b 14 As 2h 5.52 .
13 As 1b 15 As 2h 2.70 .
13 As 1b 16 As 2h 2.70 .
13 As 1b 17 As 2h 5.98 .
13 As 1b 18 As 1a 5.52 .
14 As 2h 15 As 2h 5.95 .
14 As 2h 16 As 2h 5.24 .
14 As 2h 17 As 2h 2.70 .
14 As 2h 18 As 1a 1.98 .
15 As 2h 16 As 2h 2.00 .
15 As 2h 17 As 2h 5.55 .
15 As 2h 18 As 1a 5.24 .
16 As 2h 17 As 2h 5.55 .
16 As 2h 18 As 1a 5.95 .
17 As 2h 18 As 1a 2.70 .
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, 6) 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-675526
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