Material:

Fe8N

ID:

MMD-1229

Explore database:

Compounds with the same formula: Fe8N (8 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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe8N

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.6963

b (Å)

5.6963

c (Å)

6.2311

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

202.185

Density (g/cm3)

7.569

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-30.2 meV/atom

Formation energy above hull

0.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe8N

8 entries found

Compounds with the same elements: Fe-N

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

38.30 μB/cell

Averaged magnetic moment

2.13 μB/atom

Magnetic polarization, Js = μ0Ms

2.21 T (= 1758.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.72 MJ/m3 (= 0.91 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.43

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8h 0.242814 0.242814 0.000000 2.15 . .
2 Fe 8h 0.757186 0.757186 0.000000 2.15 . .
3 Fe 8h 0.242814 0.757186 0.000000 2.15 . .
4 Fe 8h 0.757186 0.242814 0.000000 2.15 . .
5 Fe 8h 0.742814 0.742814 0.500000 2.15 . .
6 Fe 8h 0.257186 0.257186 0.500000 2.15 . .
7 Fe 8h 0.742814 0.257186 0.500000 2.15 . .
8 Fe 8h 0.257186 0.742814 0.500000 2.15 . .
9 Fe 4e 0.000000 0.000000 0.294232 1.99 . .
10 Fe 4e 0.000000 0.000000 0.705768 1.99 . .
11 Fe 4e 0.500000 0.500000 0.794232 1.99 . .
12 Fe 4e 0.500000 0.500000 0.205768 1.99 . .
13 Fe 4d 0.000000 0.500000 0.250000 2.57 . .
14 Fe 4d 0.000000 0.500000 0.750000 2.57 . .
15 Fe 4d 0.500000 0.000000 0.250000 2.57 . .
16 Fe 4d 0.500000 0.000000 0.750000 2.57 . .
17 N 2a 0.000000 0.000000 0.000000 -0.05 . .
18 N 2a 0.500000 0.500000 0.500000 -0.05 . .
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 8h 2 Fe 8h 3.91 .
1 Fe 8h 3 Fe 8h 2.77 .
1 Fe 8h 4 Fe 8h 2.77 .
1 Fe 8h 5 Fe 8h 5.09 .
1 Fe 8h 6 Fe 8h 3.12 .
1 Fe 8h 7 Fe 8h 4.22 .
1 Fe 8h 8 Fe 8h 4.22 .
1 Fe 8h 9 Fe 4e 2.68 .
1 Fe 8h 10 Fe 4e 2.68 .
1 Fe 8h 11 Fe 4e 2.44 .
1 Fe 8h 12 Fe 4e 2.44 .
1 Fe 8h 13 Fe 4d 2.55 .
1 Fe 8h 14 Fe 4d 2.55 .
1 Fe 8h 15 Fe 4d 2.55 .
1 Fe 8h 16 Fe 4d 2.55 .
1 Fe 8h 17 N 2a 1.96 .
1 Fe 8h 18 N 2a 3.74 .
2 Fe 8h 3 Fe 8h 2.77 .
2 Fe 8h 4 Fe 8h 2.77 .
2 Fe 8h 5 Fe 8h 3.12 .
2 Fe 8h 6 Fe 8h 5.09 .
2 Fe 8h 7 Fe 8h 4.22 .
2 Fe 8h 8 Fe 8h 4.22 .
2 Fe 8h 9 Fe 4e 2.68 .
2 Fe 8h 10 Fe 4e 2.68 .
2 Fe 8h 11 Fe 4e 2.44 .
2 Fe 8h 12 Fe 4e 2.44 .
2 Fe 8h 13 Fe 4d 2.55 .
2 Fe 8h 14 Fe 4d 2.55 .
2 Fe 8h 15 Fe 4d 2.55 .
2 Fe 8h 16 Fe 4d 2.55 .
2 Fe 8h 17 N 2a 1.96 .
2 Fe 8h 18 N 2a 3.74 .
3 Fe 8h 4 Fe 8h 3.91 .
3 Fe 8h 5 Fe 8h 4.22 .
3 Fe 8h 6 Fe 8h 4.22 .
3 Fe 8h 7 Fe 8h 5.09 .
3 Fe 8h 8 Fe 8h 3.12 .
3 Fe 8h 9 Fe 4e 2.68 .
3 Fe 8h 10 Fe 4e 2.68 .
3 Fe 8h 11 Fe 4e 2.44 .
3 Fe 8h 12 Fe 4e 2.44 .
3 Fe 8h 13 Fe 4d 2.55 .
3 Fe 8h 14 Fe 4d 2.55 .
3 Fe 8h 15 Fe 4d 2.55 .
3 Fe 8h 16 Fe 4d 2.55 .
3 Fe 8h 17 N 2a 1.96 .
3 Fe 8h 18 N 2a 3.74 .
4 Fe 8h 5 Fe 8h 4.22 .
4 Fe 8h 6 Fe 8h 4.22 .
4 Fe 8h 7 Fe 8h 3.12 .
4 Fe 8h 8 Fe 8h 5.09 .
4 Fe 8h 9 Fe 4e 2.68 .
4 Fe 8h 10 Fe 4e 2.68 .
4 Fe 8h 11 Fe 4e 2.44 .
4 Fe 8h 12 Fe 4e 2.44 .
4 Fe 8h 13 Fe 4d 2.55 .
4 Fe 8h 14 Fe 4d 2.55 .
4 Fe 8h 15 Fe 4d 2.55 .
4 Fe 8h 16 Fe 4d 2.55 .
4 Fe 8h 17 N 2a 1.96 .
4 Fe 8h 18 N 2a 3.74 .
5 Fe 8h 6 Fe 8h 3.91 .
5 Fe 8h 7 Fe 8h 2.77 .
5 Fe 8h 8 Fe 8h 2.77 .
5 Fe 8h 9 Fe 4e 2.44 .
5 Fe 8h 10 Fe 4e 2.44 .
5 Fe 8h 11 Fe 4e 2.68 .
5 Fe 8h 12 Fe 4e 2.68 .
5 Fe 8h 13 Fe 4d 2.55 .
5 Fe 8h 14 Fe 4d 2.55 .
5 Fe 8h 15 Fe 4d 2.55 .
5 Fe 8h 16 Fe 4d 2.55 .
5 Fe 8h 17 N 2a 3.74 .
5 Fe 8h 18 N 2a 1.96 .
6 Fe 8h 7 Fe 8h 2.77 .
6 Fe 8h 8 Fe 8h 2.77 .
6 Fe 8h 9 Fe 4e 2.44 .
6 Fe 8h 10 Fe 4e 2.44 .
6 Fe 8h 11 Fe 4e 2.68 .
6 Fe 8h 12 Fe 4e 2.68 .
6 Fe 8h 13 Fe 4d 2.55 .
6 Fe 8h 14 Fe 4d 2.55 .
6 Fe 8h 15 Fe 4d 2.55 .
6 Fe 8h 16 Fe 4d 2.55 .
6 Fe 8h 17 N 2a 3.74 .
6 Fe 8h 18 N 2a 1.96 .
7 Fe 8h 8 Fe 8h 3.91 .
7 Fe 8h 9 Fe 4e 2.44 .
7 Fe 8h 10 Fe 4e 2.44 .
7 Fe 8h 11 Fe 4e 2.68 .
7 Fe 8h 12 Fe 4e 2.68 .
7 Fe 8h 13 Fe 4d 2.55 .
7 Fe 8h 14 Fe 4d 2.55 .
7 Fe 8h 15 Fe 4d 2.55 .
7 Fe 8h 16 Fe 4d 2.55 .
7 Fe 8h 17 N 2a 3.74 .
7 Fe 8h 18 N 2a 1.96 .
8 Fe 8h 9 Fe 4e 2.44 .
8 Fe 8h 10 Fe 4e 2.44 .
8 Fe 8h 11 Fe 4e 2.68 .
8 Fe 8h 12 Fe 4e 2.68 .
8 Fe 8h 13 Fe 4d 2.55 .
8 Fe 8h 14 Fe 4d 2.55 .
8 Fe 8h 15 Fe 4d 2.55 .
8 Fe 8h 16 Fe 4d 2.55 .
8 Fe 8h 17 N 2a 3.74 .
8 Fe 8h 18 N 2a 1.96 .
9 Fe 4e 10 Fe 4e 2.56 .
9 Fe 4e 11 Fe 4e 5.09 .
9 Fe 4e 12 Fe 4e 4.07 .
9 Fe 4e 13 Fe 4d 2.86 .
9 Fe 4e 14 Fe 4d 4.02 .
9 Fe 4e 15 Fe 4d 2.86 .
9 Fe 4e 16 Fe 4d 4.02 .
9 Fe 4e 17 N 2a 1.83 .
9 Fe 4e 18 N 2a 4.23 .
10 Fe 4e 11 Fe 4e 4.07 .
10 Fe 4e 12 Fe 4e 5.09 .
10 Fe 4e 13 Fe 4d 4.02 .
10 Fe 4e 14 Fe 4d 2.86 .
10 Fe 4e 15 Fe 4d 4.02 .
10 Fe 4e 16 Fe 4d 2.86 .
10 Fe 4e 17 N 2a 1.83 .
10 Fe 4e 18 N 2a 4.23 .
11 Fe 4e 12 Fe 4e 2.56 .
11 Fe 4e 13 Fe 4d 4.02 .
11 Fe 4e 14 Fe 4d 2.86 .
11 Fe 4e 15 Fe 4d 4.02 .
11 Fe 4e 16 Fe 4d 2.86 .
11 Fe 4e 17 N 2a 4.23 .
11 Fe 4e 18 N 2a 1.83 .
12 Fe 4e 13 Fe 4d 2.86 .
12 Fe 4e 14 Fe 4d 4.02 .
12 Fe 4e 15 Fe 4d 2.86 .
12 Fe 4e 16 Fe 4d 4.02 .
12 Fe 4e 17 N 2a 4.23 .
12 Fe 4e 18 N 2a 1.83 .
13 Fe 4d 14 Fe 4d 3.12 .
13 Fe 4d 15 Fe 4d 4.03 .
13 Fe 4d 16 Fe 4d 5.09 .
13 Fe 4d 17 N 2a 3.25 .
13 Fe 4d 18 N 2a 3.25 .
14 Fe 4d 15 Fe 4d 5.09 .
14 Fe 4d 16 Fe 4d 4.03 .
14 Fe 4d 17 N 2a 3.25 .
14 Fe 4d 18 N 2a 3.25 .
15 Fe 4d 16 Fe 4d 3.12 .
15 Fe 4d 17 N 2a 3.25 .
15 Fe 4d 18 N 2a 3.25 .
16 Fe 4d 17 N 2a 3.25 .
16 Fe 4d 18 N 2a 3.25 .
17 N 2a 18 N 2a 5.09 .
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, 10) 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-555
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