Material:

Fe11Co5

ID:

MMD-1245

Explore database:

Compounds with the same formula: Fe11Co5 (1 entry found)
Compounds with the same elements: Fe-Co (11 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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe11Co5

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

5.7117

b (Å)

5.7117

c (Å)

5.7059

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

186.145

Density (g/cm3)

8.109

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-60.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe11Co5

1 entry found

Compounds with the same elements: Fe-Co

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

37.01 μB/cell

Averaged magnetic moment

2.31 μB/atom

Magnetic polarization, Js = μ0Ms

2.32 T (= 1846.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.02 MJ/m3 (= 0.02 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.06

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8r 0.749742 0.749742 0.249850 2.70 . .
2 Fe 8r 0.250258 0.749742 0.750150 2.70 . .
3 Fe 8r 0.749742 0.250258 0.249850 2.70 . .
4 Fe 8r 0.749742 0.250258 0.750150 2.70 . .
5 Fe 8r 0.000000 0.000000 0.000000 2.44 . .
6 Fe 8r 0.250258 0.749742 0.249850 2.70 . .
7 Fe 8r 0.749742 0.749742 0.750150 2.70 . .
8 Fe 8r 0.250258 0.250258 0.249850 2.70 . .
9 Fe 1a 0.000000 0.000000 0.500000 2.42 . .
10 Fe 1b 0.500000 0.500000 0.500000 2.42 . .
11 Fe 1d 0.250258 0.250258 0.750150 2.70 . .
12 Co 2f 0.500000 0.000000 0.000000 1.81 . .
13 Co 2f 0.000000 0.500000 0.500000 1.81 . .
14 Co 2e 0.000000 0.500000 0.000000 1.81 . .
15 Co 2e 0.500000 0.500000 0.000000 1.81 . .
16 Co 1c 0.500000 0.000000 0.500000 1.81 . .
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 8r 2 Fe 8r 4.03 .
1 Fe 8r 3 Fe 8r 2.85 .
1 Fe 8r 4 Fe 8r 4.03 .
1 Fe 8r 5 Fe 8r 2.47 .
1 Fe 8r 6 Fe 8r 2.85 .
1 Fe 8r 7 Fe 8r 2.85 .
1 Fe 8r 8 Fe 8r 4.03 .
1 Fe 8r 9 Fe 1a 2.47 .
1 Fe 8r 10 Fe 1b 2.47 .
1 Fe 8r 11 Fe 1d 4.94 .
1 Fe 8r 12 Co 2f 2.47 .
1 Fe 8r 13 Co 2f 2.47 .
1 Fe 8r 14 Co 2e 2.47 .
1 Fe 8r 15 Co 2e 2.47 .
1 Fe 8r 16 Co 1c 2.47 .
2 Fe 8r 3 Fe 8r 4.94 .
2 Fe 8r 4 Fe 8r 4.03 .
2 Fe 8r 5 Fe 8r 2.47 .
2 Fe 8r 6 Fe 8r 2.85 .
2 Fe 8r 7 Fe 8r 2.85 .
2 Fe 8r 8 Fe 8r 4.03 .
2 Fe 8r 9 Fe 1a 2.47 .
2 Fe 8r 10 Fe 1b 2.47 .
2 Fe 8r 11 Fe 1d 2.85 .
2 Fe 8r 12 Co 2f 2.47 .
2 Fe 8r 13 Co 2f 2.47 .
2 Fe 8r 14 Co 2e 2.47 .
2 Fe 8r 15 Co 2e 2.47 .
2 Fe 8r 16 Co 1c 2.47 .
3 Fe 8r 4 Fe 8r 2.85 .
3 Fe 8r 5 Fe 8r 2.47 .
3 Fe 8r 6 Fe 8r 4.03 .
3 Fe 8r 7 Fe 8r 4.03 .
3 Fe 8r 8 Fe 8r 2.85 .
3 Fe 8r 9 Fe 1a 2.47 .
3 Fe 8r 10 Fe 1b 2.47 .
3 Fe 8r 11 Fe 1d 4.03 .
3 Fe 8r 12 Co 2f 2.47 .
3 Fe 8r 13 Co 2f 2.47 .
3 Fe 8r 14 Co 2e 2.47 .
3 Fe 8r 15 Co 2e 2.47 .
3 Fe 8r 16 Co 1c 2.47 .
4 Fe 8r 5 Fe 8r 2.47 .
4 Fe 8r 6 Fe 8r 4.94 .
4 Fe 8r 7 Fe 8r 2.85 .
4 Fe 8r 8 Fe 8r 4.03 .
4 Fe 8r 9 Fe 1a 2.47 .
4 Fe 8r 10 Fe 1b 2.47 .
4 Fe 8r 11 Fe 1d 2.85 .
4 Fe 8r 12 Co 2f 2.47 .
4 Fe 8r 13 Co 2f 2.47 .
4 Fe 8r 14 Co 2e 2.47 .
4 Fe 8r 15 Co 2e 2.47 .
4 Fe 8r 16 Co 1c 2.47 .
5 Fe 8r 6 Fe 8r 2.47 .
5 Fe 8r 7 Fe 8r 2.47 .
5 Fe 8r 8 Fe 8r 2.47 .
5 Fe 8r 9 Fe 1a 2.85 .
5 Fe 8r 10 Fe 1b 4.94 .
5 Fe 8r 11 Fe 1d 2.47 .
5 Fe 8r 12 Co 2f 2.86 .
5 Fe 8r 13 Co 2f 4.04 .
5 Fe 8r 14 Co 2e 2.86 .
5 Fe 8r 15 Co 2e 4.04 .
5 Fe 8r 16 Co 1c 4.04 .
6 Fe 8r 7 Fe 8r 4.03 .
6 Fe 8r 8 Fe 8r 2.85 .
6 Fe 8r 9 Fe 1a 2.47 .
6 Fe 8r 10 Fe 1b 2.47 .
6 Fe 8r 11 Fe 1d 4.03 .
6 Fe 8r 12 Co 2f 2.47 .
6 Fe 8r 13 Co 2f 2.47 .
6 Fe 8r 14 Co 2e 2.47 .
6 Fe 8r 15 Co 2e 2.47 .
6 Fe 8r 16 Co 1c 2.47 .
7 Fe 8r 8 Fe 8r 4.94 .
7 Fe 8r 9 Fe 1a 2.47 .
7 Fe 8r 10 Fe 1b 2.47 .
7 Fe 8r 11 Fe 1d 4.03 .
7 Fe 8r 12 Co 2f 2.47 .
7 Fe 8r 13 Co 2f 2.47 .
7 Fe 8r 14 Co 2e 2.47 .
7 Fe 8r 15 Co 2e 2.47 .
7 Fe 8r 16 Co 1c 2.47 .
8 Fe 8r 9 Fe 1a 2.47 .
8 Fe 8r 10 Fe 1b 2.47 .
8 Fe 8r 11 Fe 1d 2.85 .
8 Fe 8r 12 Co 2f 2.47 .
8 Fe 8r 13 Co 2f 2.47 .
8 Fe 8r 14 Co 2e 2.47 .
8 Fe 8r 15 Co 2e 2.47 .
8 Fe 8r 16 Co 1c 2.47 .
9 Fe 1a 10 Fe 1b 4.04 .
9 Fe 1a 11 Fe 1d 2.47 .
9 Fe 1a 12 Co 2f 4.04 .
9 Fe 1a 13 Co 2f 2.86 .
9 Fe 1a 14 Co 2e 4.04 .
9 Fe 1a 15 Co 2e 4.94 .
9 Fe 1a 16 Co 1c 2.86 .
10 Fe 1b 11 Fe 1d 2.47 .
10 Fe 1b 12 Co 2f 4.04 .
10 Fe 1b 13 Co 2f 2.86 .
10 Fe 1b 14 Co 2e 4.04 .
10 Fe 1b 15 Co 2e 2.85 .
10 Fe 1b 16 Co 1c 2.86 .
11 Fe 1d 12 Co 2f 2.47 .
11 Fe 1d 13 Co 2f 2.47 .
11 Fe 1d 14 Co 2e 2.47 .
11 Fe 1d 15 Co 2e 2.47 .
11 Fe 1d 16 Co 1c 2.47 .
12 Co 2f 13 Co 2f 4.94 .
12 Co 2f 14 Co 2e 4.04 .
12 Co 2f 15 Co 2e 2.86 .
12 Co 2f 16 Co 1c 2.85 .
13 Co 2f 14 Co 2e 2.85 .
13 Co 2f 15 Co 2e 4.04 .
13 Co 2f 16 Co 1c 4.04 .
14 Co 2e 15 Co 2e 2.86 .
14 Co 2e 16 Co 1c 4.94 .
15 Co 2e 16 Co 1c 4.04 .
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) = (12, 12, 12) 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-601848
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