Material:

Fe2CoN

ID:

MMD-339

Explore database:

Compounds with the same formula: Fe2CoN (5 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

monoclinic

Space group number

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

Structure data:

Normalized formula

Fe2CoN

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

4.5950

b (Å)

8.0660

c (Å)

4.3080

α (deg.)

90.000

β (deg.)

90.558

γ (deg.)

90.000

Volume (Å3)

159.662

Density (g/cm3)

7.681

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-27.8 meV/atom

Formation energy above hull

72.8 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe2CoN

5 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

20.55 μB/cell

Averaged magnetic moment

1.28 μB/atom

Magnetic polarization, Js = μ0Ms

1.50 T (= 1193.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.36 MJ/m3 (= -1.36 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.30 MJ/m3 (= -1.29 meV/cell)

Magnetic anisotropy constant, Kb-a

0.06 MJ/m3 (= 0.06 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.88

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.000000 0.001190 0.000000 -0.06 . .
2 N 2a 0.500000 0.501190 0.000000 -0.06 . .
3 N 2b -0.000000 0.664970 0.500000 -0.05 . .
4 N 2b 0.500000 0.164970 0.500000 -0.05 . .
5 Co 4c 0.165920 0.496660 0.743140 0.94 . .
6 Co 4c 0.834080 0.496660 0.256860 0.94 . .
7 Co 4c 0.665920 0.996660 0.743140 0.94 . .
8 Co 4c 0.334080 0.996660 0.256860 0.94 . .
9 Fe 4c 0.837510 0.170530 0.250290 1.97 . .
10 Fe 4c 0.162490 0.170530 0.749710 1.97 . .
11 Fe 4c 0.337510 0.670530 0.250290 1.97 . .
12 Fe 4c 0.662490 0.670530 0.749710 1.97 . .
13 Fe 4c 0.325160 0.332960 0.245270 2.00 . .
14 Fe 4c 0.674840 0.332960 0.754730 2.00 . .
15 Fe 4c 0.825160 0.832960 0.245270 2.00 . .
16 Fe 4c 0.174840 0.832960 0.754730 2.00 . .
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 2a 2 N 2a 4.64 .
1 N 2a 3 N 2b 3.46 .
1 N 2a 4 N 2b 3.40 .
1 N 2a 5 Co 4c 4.22 .
1 N 2a 6 Co 4c 4.22 .
1 N 2a 7 Co 4c 1.88 .
1 N 2a 8 Co 4c 1.88 .
1 N 2a 9 Fe 4c 1.90 .
1 N 2a 10 Fe 4c 1.90 .
1 N 2a 11 Fe 4c 3.26 .
1 N 2a 12 Fe 4c 3.26 .
1 N 2a 13 Fe 4c 3.24 .
1 N 2a 14 Fe 4c 3.24 .
1 N 2a 15 Fe 4c 1.90 .
1 N 2a 16 Fe 4c 1.90 .
2 N 2a 3 N 2b 3.40 .
2 N 2a 4 N 2b 3.46 .
2 N 2a 5 Co 4c 1.88 .
2 N 2a 6 Co 4c 1.88 .
2 N 2a 7 Co 4c 4.22 .
2 N 2a 8 Co 4c 4.22 .
2 N 2a 9 Fe 4c 3.26 .
2 N 2a 10 Fe 4c 3.26 .
2 N 2a 11 Fe 4c 1.90 .
2 N 2a 12 Fe 4c 1.90 .
2 N 2a 13 Fe 4c 1.90 .
2 N 2a 14 Fe 4c 1.90 .
2 N 2a 15 Fe 4c 3.24 .
2 N 2a 16 Fe 4c 3.24 .
3 N 2b 4 N 2b 4.64 .
3 N 2b 5 Co 4c 1.87 .
3 N 2b 6 Co 4c 1.87 .
3 N 2b 7 Co 4c 3.26 .
3 N 2b 8 Co 4c 3.26 .
3 N 2b 9 Fe 4c 4.20 .
3 N 2b 10 Fe 4c 4.20 .
3 N 2b 11 Fe 4c 1.90 .
3 N 2b 12 Fe 4c 1.90 .
3 N 2b 13 Fe 4c 3.26 .
3 N 2b 14 Fe 4c 3.26 .
3 N 2b 15 Fe 4c 1.92 .
3 N 2b 16 Fe 4c 1.92 .
4 N 2b 5 Co 4c 3.26 .
4 N 2b 6 Co 4c 3.26 .
4 N 2b 7 Co 4c 1.87 .
4 N 2b 8 Co 4c 1.87 .
4 N 2b 9 Fe 4c 1.90 .
4 N 2b 10 Fe 4c 1.90 .
4 N 2b 11 Fe 4c 4.20 .
4 N 2b 12 Fe 4c 4.20 .
4 N 2b 13 Fe 4c 1.92 .
4 N 2b 14 Fe 4c 1.92 .
4 N 2b 15 Fe 4c 3.26 .
4 N 2b 16 Fe 4c 3.26 .
5 Co 4c 6 Co 4c 2.58 .
5 Co 4c 7 Co 4c 4.64 .
5 Co 4c 8 Co 4c 4.61 .
5 Co 4c 9 Fe 4c 3.69 .
5 Co 4c 10 Fe 4c 2.63 .
5 Co 4c 11 Fe 4c 2.67 .
5 Co 4c 12 Fe 4c 2.68 .
5 Co 4c 13 Fe 4c 2.63 .
5 Co 4c 14 Fe 4c 2.62 .
5 Co 4c 15 Fe 4c 3.79 .
5 Co 4c 16 Fe 4c 2.71 .
6 Co 4c 7 Co 4c 4.61 .
6 Co 4c 8 Co 4c 4.64 .
6 Co 4c 9 Fe 4c 2.63 .
6 Co 4c 10 Fe 4c 3.69 .
6 Co 4c 11 Fe 4c 2.68 .
6 Co 4c 12 Fe 4c 2.67 .
6 Co 4c 13 Fe 4c 2.62 .
6 Co 4c 14 Fe 4c 2.63 .
6 Co 4c 15 Fe 4c 2.71 .
6 Co 4c 16 Fe 4c 3.79 .
7 Co 4c 8 Co 4c 2.58 .
7 Co 4c 9 Fe 4c 2.67 .
7 Co 4c 10 Fe 4c 2.68 .
7 Co 4c 11 Fe 4c 3.69 .
7 Co 4c 12 Fe 4c 2.63 .
7 Co 4c 13 Fe 4c 3.79 .
7 Co 4c 14 Fe 4c 2.71 .
7 Co 4c 15 Fe 4c 2.63 .
7 Co 4c 16 Fe 4c 2.62 .
8 Co 4c 9 Fe 4c 2.68 .
8 Co 4c 10 Fe 4c 2.67 .
8 Co 4c 11 Fe 4c 2.63 .
8 Co 4c 12 Fe 4c 3.69 .
8 Co 4c 13 Fe 4c 2.71 .
8 Co 4c 14 Fe 4c 3.79 .
8 Co 4c 15 Fe 4c 2.62 .
8 Co 4c 16 Fe 4c 2.63 .
9 Fe 4c 10 Fe 4c 2.61 .
9 Fe 4c 11 Fe 4c 4.64 .
9 Fe 4c 12 Fe 4c 4.64 .
9 Fe 4c 13 Fe 4c 2.60 .
9 Fe 4c 14 Fe 4c 2.61 .
9 Fe 4c 15 Fe 4c 2.72 .
9 Fe 4c 16 Fe 4c 3.80 .
10 Fe 4c 11 Fe 4c 4.64 .
10 Fe 4c 12 Fe 4c 4.64 .
10 Fe 4c 13 Fe 4c 2.61 .
10 Fe 4c 14 Fe 4c 2.60 .
10 Fe 4c 15 Fe 4c 3.80 .
10 Fe 4c 16 Fe 4c 2.72 .
11 Fe 4c 12 Fe 4c 2.61 .
11 Fe 4c 13 Fe 4c 2.72 .
11 Fe 4c 14 Fe 4c 3.80 .
11 Fe 4c 15 Fe 4c 2.60 .
11 Fe 4c 16 Fe 4c 2.61 .
12 Fe 4c 13 Fe 4c 3.80 .
12 Fe 4c 14 Fe 4c 2.72 .
12 Fe 4c 15 Fe 4c 2.61 .
12 Fe 4c 16 Fe 4c 2.60 .
13 Fe 4c 14 Fe 4c 2.67 .
13 Fe 4c 15 Fe 4c 4.64 .
13 Fe 4c 16 Fe 4c 4.60 .
14 Fe 4c 15 Fe 4c 4.60 .
14 Fe 4c 16 Fe 4c 4.64 .
15 Fe 4c 16 Fe 4c 2.67 .
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, 6, 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

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