Material:

Fe4CoN

ID:

MMD-446

Explore database:

Compounds with the same formula: Fe4CoN (11 entries found)
Compounds with the same elements: Fe-Co-N (272 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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Fe4CoN

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

7

Structure search

AGA search

Lattice parameters:

a (Å)

9.2110

b (Å)

3.7910

c (Å)

3.7870

α (deg.)

90.000

β (deg.)

101.677

γ (deg.)

90.000

Volume (Å3)

129.501

Density (g/cm3)

7.599

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-12.6 meV/atom

Formation energy above hull

65.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe4CoN

11 entries found

Compounds with the same elements: Fe-Co-N

272 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.63 μB/cell

Averaged magnetic moment

1.80 μB/atom

Magnetic polarization, Js = μ0Ms

1.95 T (= 1551.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.35 MJ/m3 (= -1.09 meV/cell)

Magnetic anisotropy constant, Kb-c

0.23 MJ/m3 (= 0.18 meV/cell)

Magnetic anisotropy constant, Kb-a

1.57 MJ/m3 (= 1.27 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.67

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2i 0.789910 0.000000 0.894680 -0.00 . .
2 N 2i 0.210090 0.000000 0.105320 -0.00 . .
3 Co 2j 0.405660 0.500000 0.703730 1.83 . .
4 Co 2j 0.594340 0.500000 0.296270 1.83 . .
5 Fe 1c -0.000000 0.500000 0.500000 2.70 . .
6 Fe 2i 0.580850 0.000000 0.789090 1.97 . .
7 Fe 2i 0.419150 0.000000 0.210910 1.97 . .
8 Fe 2j 0.212590 0.500000 0.107140 2.07 . .
9 Fe 2j 0.787410 0.500000 0.892860 2.07 . .
10 Fe 1a 0.000000 0.000000 0.000000 2.09 . .
11 Fe 2i 0.787000 0.000000 0.393150 2.04 . .
12 Fe 2i 0.213000 0.000000 0.606850 2.04 . .
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 N 2i 2 N 2i 3.79 .
1 N 2i 3 Co 2j 3.95 .
1 N 2i 4 Co 2j 3.20 .
1 N 2i 5 Fe 1c 3.28 .
1 N 2i 6 Fe 2i 1.89 .
1 N 2i 7 Fe 2i 3.84 .
1 N 2i 8 Fe 2j 4.26 .
1 N 2i 9 Fe 2j 1.90 .
1 N 2i 10 Fe 1a 1.90 .
1 N 2i 11 Fe 2i 1.89 .
1 N 2i 12 Fe 2i 4.25 .
2 N 2i 3 Co 2j 3.20 .
2 N 2i 4 Co 2j 3.95 .
2 N 2i 5 Fe 1c 3.28 .
2 N 2i 6 Fe 2i 3.84 .
2 N 2i 7 Fe 2i 1.89 .
2 N 2i 8 Fe 2j 1.90 .
2 N 2i 9 Fe 2j 4.26 .
2 N 2i 10 Fe 1a 1.90 .
2 N 2i 11 Fe 2i 4.25 .
2 N 2i 12 Fe 2i 1.89 .
3 Co 2j 4 Co 2j 2.55 .
3 Co 2j 5 Fe 1c 3.66 .
3 Co 2j 6 Fe 2i 2.47 .
3 Co 2j 7 Fe 2i 2.68 .
3 Co 2j 8 Fe 2j 2.57 .
3 Co 2j 9 Fe 2j 3.44 .
3 Co 2j 10 Fe 1a 4.53 .
3 Co 2j 11 Fe 2i 4.36 .
3 Co 2j 12 Fe 2i 2.57 .
4 Co 2j 5 Fe 1c 3.66 .
4 Co 2j 6 Fe 2i 2.68 .
4 Co 2j 7 Fe 2i 2.47 .
4 Co 2j 8 Fe 2j 3.44 .
4 Co 2j 9 Fe 2j 2.57 .
4 Co 2j 10 Fe 1a 4.53 .
4 Co 2j 11 Fe 2i 2.57 .
4 Co 2j 12 Fe 2i 4.36 .
5 Fe 1c 6 Fe 2i 4.63 .
5 Fe 1c 7 Fe 2i 4.63 .
5 Fe 1c 8 Fe 2j 2.69 .
5 Fe 1c 9 Fe 2j 2.69 .
5 Fe 1c 10 Fe 1a 2.68 .
5 Fe 1c 11 Fe 2i 2.70 .
5 Fe 1c 12 Fe 2i 2.70 .
6 Fe 2i 7 Fe 2i 2.39 .
6 Fe 2i 8 Fe 2j 4.27 .
6 Fe 2i 9 Fe 2j 2.66 .
6 Fe 2i 10 Fe 1a 3.78 .
6 Fe 2i 11 Fe 2i 2.65 .
6 Fe 2i 12 Fe 2i 3.32 .
7 Fe 2i 8 Fe 2j 2.66 .
7 Fe 2i 9 Fe 2j 4.27 .
7 Fe 2i 10 Fe 1a 3.78 .
7 Fe 2i 11 Fe 2i 3.32 .
7 Fe 2i 12 Fe 2i 2.65 .
8 Fe 2j 9 Fe 2j 3.84 .
8 Fe 2j 10 Fe 1a 2.70 .
8 Fe 2j 11 Fe 2i 4.67 .
8 Fe 2j 12 Fe 2i 2.68 .
9 Fe 2j 10 Fe 1a 2.70 .
9 Fe 2j 11 Fe 2i 2.68 .
9 Fe 2j 12 Fe 2i 4.67 .
10 Fe 1a 11 Fe 2i 2.69 .
10 Fe 1a 12 Fe 2i 2.69 .
11 Fe 2i 12 Fe 2i 3.84 .
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) = (6, 14, 14) 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

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