Material:

Fe6N

ID:

MMD-179

Explore database:

Compounds with the same formula: Fe6N (2 entries found)
Compounds with the same elements: Fe-N (38 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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Fe6N

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

4.2960

b (Å)

8.3220

c (Å)

4.2930

α (deg.)

90.000

β (deg.)

82.392

γ (deg.)

90.000

Volume (Å3)

152.129

Density (g/cm3)

7.621

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-4.9 meV/atom

Formation energy above hull

33.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe6N

2 entries found

Compounds with the same elements: Fe-N

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

27.33 μB/cell

Averaged magnetic moment

1.95 μB/atom

Magnetic polarization, Js = μ0Ms

2.09 T (= 1663.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.35 MJ/m3 (= 0.33 meV/cell)

Magnetic anisotropy constant, Kb-c

0.87 MJ/m3 (= 0.83 meV/cell)

Magnetic anisotropy constant, Kb-a

0.52 MJ/m3 (= 0.50 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.32

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 0.000000 0.000000 -0.09 . .
2 N 2a 0.500000 0.500000 0.000000 -0.09 . .
3 Fe 4i 0.295640 0.000000 0.275050 2.05 . .
4 Fe 4i 0.704360 0.000000 0.724950 2.05 . .
5 Fe 4i 0.795640 0.500000 0.275050 2.05 . .
6 Fe 4i 0.204360 0.500000 0.724950 2.05 . .
7 Fe 8j 0.728440 0.332840 0.745100 2.16 . .
8 Fe 8j 0.271560 0.667160 0.254900 2.16 . .
9 Fe 8j 0.271560 0.332840 0.254900 2.16 . .
10 Fe 8j 0.728440 0.667160 0.745100 2.16 . .
11 Fe 8j 0.228440 0.832840 0.745100 2.16 . .
12 Fe 8j 0.771560 0.167160 0.254900 2.16 . .
13 Fe 8j 0.771560 0.832840 0.254900 2.16 . .
14 Fe 8j 0.228440 0.167160 0.745100 2.16 . .
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 4.68 .
1 N 2a 3 Fe 4i 1.85 .
1 N 2a 4 Fe 4i 1.85 .
1 N 2a 5 Fe 4i 4.38 .
1 N 2a 6 Fe 4i 4.38 .
1 N 2a 7 Fe 8j 3.25 .
1 N 2a 8 Fe 8j 3.25 .
1 N 2a 9 Fe 8j 3.25 .
1 N 2a 10 Fe 8j 3.25 .
1 N 2a 11 Fe 8j 1.95 .
1 N 2a 12 Fe 8j 1.95 .
1 N 2a 13 Fe 8j 1.95 .
1 N 2a 14 Fe 8j 1.95 .
2 N 2a 3 Fe 4i 4.38 .
2 N 2a 4 Fe 4i 4.38 .
2 N 2a 5 Fe 4i 1.85 .
2 N 2a 6 Fe 4i 1.85 .
2 N 2a 7 Fe 8j 1.95 .
2 N 2a 8 Fe 8j 1.95 .
2 N 2a 9 Fe 8j 1.95 .
2 N 2a 10 Fe 8j 1.95 .
2 N 2a 11 Fe 8j 3.25 .
2 N 2a 12 Fe 8j 3.25 .
2 N 2a 13 Fe 8j 3.25 .
2 N 2a 14 Fe 8j 3.25 .
3 Fe 4i 4 Fe 4i 2.75 .
3 Fe 4i 5 Fe 4i 4.68 .
3 Fe 4i 6 Fe 4i 4.58 .
3 Fe 4i 7 Fe 8j 3.90 .
3 Fe 4i 8 Fe 8j 2.77 .
3 Fe 4i 9 Fe 8j 2.77 .
3 Fe 4i 10 Fe 8j 3.90 .
3 Fe 4i 11 Fe 8j 2.44 .
3 Fe 4i 12 Fe 8j 2.46 .
3 Fe 4i 13 Fe 8j 2.46 .
3 Fe 4i 14 Fe 8j 2.44 .
4 Fe 4i 5 Fe 4i 4.58 .
4 Fe 4i 6 Fe 4i 4.68 .
4 Fe 4i 7 Fe 8j 2.77 .
4 Fe 4i 8 Fe 8j 3.90 .
4 Fe 4i 9 Fe 8j 3.90 .
4 Fe 4i 10 Fe 8j 2.77 .
4 Fe 4i 11 Fe 8j 2.46 .
4 Fe 4i 12 Fe 8j 2.44 .
4 Fe 4i 13 Fe 8j 2.44 .
4 Fe 4i 14 Fe 8j 2.46 .
5 Fe 4i 6 Fe 4i 2.75 .
5 Fe 4i 7 Fe 8j 2.44 .
5 Fe 4i 8 Fe 8j 2.46 .
5 Fe 4i 9 Fe 8j 2.46 .
5 Fe 4i 10 Fe 8j 2.44 .
5 Fe 4i 11 Fe 8j 3.90 .
5 Fe 4i 12 Fe 8j 2.77 .
5 Fe 4i 13 Fe 8j 2.77 .
5 Fe 4i 14 Fe 8j 3.90 .
6 Fe 4i 7 Fe 8j 2.46 .
6 Fe 4i 8 Fe 8j 2.44 .
6 Fe 4i 9 Fe 8j 2.44 .
6 Fe 4i 10 Fe 8j 2.46 .
6 Fe 4i 11 Fe 8j 2.77 .
6 Fe 4i 12 Fe 8j 3.90 .
6 Fe 4i 13 Fe 8j 3.90 .
6 Fe 4i 14 Fe 8j 2.77 .
7 Fe 8j 8 Fe 8j 3.90 .
7 Fe 8j 9 Fe 8j 2.74 .
7 Fe 8j 10 Fe 8j 2.78 .
7 Fe 8j 11 Fe 8j 4.68 .
7 Fe 8j 12 Fe 8j 2.50 .
7 Fe 8j 13 Fe 8j 4.66 .
7 Fe 8j 14 Fe 8j 2.55 .
8 Fe 8j 9 Fe 8j 2.78 .
8 Fe 8j 10 Fe 8j 2.74 .
8 Fe 8j 11 Fe 8j 2.50 .
8 Fe 8j 12 Fe 8j 4.68 .
8 Fe 8j 13 Fe 8j 2.55 .
8 Fe 8j 14 Fe 8j 4.66 .
9 Fe 8j 10 Fe 8j 3.90 .
9 Fe 8j 11 Fe 8j 4.66 .
9 Fe 8j 12 Fe 8j 2.55 .
9 Fe 8j 13 Fe 8j 4.68 .
9 Fe 8j 14 Fe 8j 2.50 .
10 Fe 8j 11 Fe 8j 2.55 .
10 Fe 8j 12 Fe 8j 4.66 .
10 Fe 8j 13 Fe 8j 2.50 .
10 Fe 8j 14 Fe 8j 4.68 .
11 Fe 8j 12 Fe 8j 3.90 .
11 Fe 8j 13 Fe 8j 2.74 .
11 Fe 8j 14 Fe 8j 2.78 .
12 Fe 8j 13 Fe 8j 2.78 .
12 Fe 8j 14 Fe 8j 2.74 .
13 Fe 8j 14 Fe 8j 3.90 .
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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