Material:

Fe8N

ID:

MMD-174

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

AGA search

Lattice parameters:

a (Å)

5.6770

b (Å)

5.6770

c (Å)

6.2310

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

200.815

Density (g/cm3)

7.620

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

38.06 μB/cell

Averaged magnetic moment

2.11 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

0.80 MJ/m3 (= 1.01 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.46

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 -0.05 . .
2 N 2a 0.500000 0.500000 0.500000 -0.05 . .
3 Fe 8h 0.243180 0.243180 0.000000 2.13 . .
4 Fe 8h 0.756820 0.756820 0.000000 2.13 . .
5 Fe 8h 0.756820 0.243180 0.000000 2.13 . .
6 Fe 8h 0.243180 0.756820 0.000000 2.13 . .
7 Fe 8h 0.743180 0.743180 0.500000 2.13 . .
8 Fe 8h 0.256820 0.256820 0.500000 2.13 . .
9 Fe 8h 0.256820 0.743180 0.500000 2.13 . .
10 Fe 8h 0.743180 0.256820 0.500000 2.13 . .
11 Fe 4e 0.000000 0.000000 0.705520 1.97 . .
12 Fe 4e 0.000000 0.000000 0.294480 1.97 . .
13 Fe 4e 0.500000 0.500000 0.205520 1.97 . .
14 Fe 4e 0.500000 0.500000 0.794480 1.97 . .
15 Fe 4d 0.000000 0.500000 0.250000 2.57 . .
16 Fe 4d 0.000000 0.500000 0.750000 2.57 . .
17 Fe 4d 0.500000 0.000000 0.250000 2.57 . .
18 Fe 4d 0.500000 0.000000 0.750000 2.57 . .
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 5.08 .
1 N 2a 3 Fe 8h 1.95 .
1 N 2a 4 Fe 8h 1.95 .
1 N 2a 5 Fe 8h 1.95 .
1 N 2a 6 Fe 8h 1.95 .
1 N 2a 7 Fe 8h 3.74 .
1 N 2a 8 Fe 8h 3.74 .
1 N 2a 9 Fe 8h 3.74 .
1 N 2a 10 Fe 8h 3.74 .
1 N 2a 11 Fe 4e 1.83 .
1 N 2a 12 Fe 4e 1.83 .
1 N 2a 13 Fe 4e 4.21 .
1 N 2a 14 Fe 4e 4.21 .
1 N 2a 15 Fe 4d 3.24 .
1 N 2a 16 Fe 4d 3.24 .
1 N 2a 17 Fe 4d 3.24 .
1 N 2a 18 Fe 4d 3.24 .
2 N 2a 3 Fe 8h 3.74 .
2 N 2a 4 Fe 8h 3.74 .
2 N 2a 5 Fe 8h 3.74 .
2 N 2a 6 Fe 8h 3.74 .
2 N 2a 7 Fe 8h 1.95 .
2 N 2a 8 Fe 8h 1.95 .
2 N 2a 9 Fe 8h 1.95 .
2 N 2a 10 Fe 8h 1.95 .
2 N 2a 11 Fe 4e 4.21 .
2 N 2a 12 Fe 4e 4.21 .
2 N 2a 13 Fe 4e 1.83 .
2 N 2a 14 Fe 4e 1.83 .
2 N 2a 15 Fe 4d 3.24 .
2 N 2a 16 Fe 4d 3.24 .
2 N 2a 17 Fe 4d 3.24 .
2 N 2a 18 Fe 4d 3.24 .
3 Fe 8h 4 Fe 8h 3.90 .
3 Fe 8h 5 Fe 8h 2.76 .
3 Fe 8h 6 Fe 8h 2.76 .
3 Fe 8h 7 Fe 8h 5.08 .
3 Fe 8h 8 Fe 8h 3.12 .
3 Fe 8h 9 Fe 8h 4.22 .
3 Fe 8h 10 Fe 8h 4.22 .
3 Fe 8h 11 Fe 4e 2.68 .
3 Fe 8h 12 Fe 4e 2.68 .
3 Fe 8h 13 Fe 4e 2.43 .
3 Fe 8h 14 Fe 4e 2.43 .
3 Fe 8h 15 Fe 4d 2.54 .
3 Fe 8h 16 Fe 4d 2.54 .
3 Fe 8h 17 Fe 4d 2.54 .
3 Fe 8h 18 Fe 4d 2.54 .
4 Fe 8h 5 Fe 8h 2.76 .
4 Fe 8h 6 Fe 8h 2.76 .
4 Fe 8h 7 Fe 8h 3.12 .
4 Fe 8h 8 Fe 8h 5.08 .
4 Fe 8h 9 Fe 8h 4.22 .
4 Fe 8h 10 Fe 8h 4.22 .
4 Fe 8h 11 Fe 4e 2.68 .
4 Fe 8h 12 Fe 4e 2.68 .
4 Fe 8h 13 Fe 4e 2.43 .
4 Fe 8h 14 Fe 4e 2.43 .
4 Fe 8h 15 Fe 4d 2.54 .
4 Fe 8h 16 Fe 4d 2.54 .
4 Fe 8h 17 Fe 4d 2.54 .
4 Fe 8h 18 Fe 4d 2.54 .
5 Fe 8h 6 Fe 8h 3.90 .
5 Fe 8h 7 Fe 8h 4.22 .
5 Fe 8h 8 Fe 8h 4.22 .
5 Fe 8h 9 Fe 8h 5.08 .
5 Fe 8h 10 Fe 8h 3.12 .
5 Fe 8h 11 Fe 4e 2.68 .
5 Fe 8h 12 Fe 4e 2.68 .
5 Fe 8h 13 Fe 4e 2.43 .
5 Fe 8h 14 Fe 4e 2.43 .
5 Fe 8h 15 Fe 4d 2.54 .
5 Fe 8h 16 Fe 4d 2.54 .
5 Fe 8h 17 Fe 4d 2.54 .
5 Fe 8h 18 Fe 4d 2.54 .
6 Fe 8h 7 Fe 8h 4.22 .
6 Fe 8h 8 Fe 8h 4.22 .
6 Fe 8h 9 Fe 8h 3.12 .
6 Fe 8h 10 Fe 8h 5.08 .
6 Fe 8h 11 Fe 4e 2.68 .
6 Fe 8h 12 Fe 4e 2.68 .
6 Fe 8h 13 Fe 4e 2.43 .
6 Fe 8h 14 Fe 4e 2.43 .
6 Fe 8h 15 Fe 4d 2.54 .
6 Fe 8h 16 Fe 4d 2.54 .
6 Fe 8h 17 Fe 4d 2.54 .
6 Fe 8h 18 Fe 4d 2.54 .
7 Fe 8h 8 Fe 8h 3.90 .
7 Fe 8h 9 Fe 8h 2.76 .
7 Fe 8h 10 Fe 8h 2.76 .
7 Fe 8h 11 Fe 4e 2.43 .
7 Fe 8h 12 Fe 4e 2.43 .
7 Fe 8h 13 Fe 4e 2.68 .
7 Fe 8h 14 Fe 4e 2.68 .
7 Fe 8h 15 Fe 4d 2.54 .
7 Fe 8h 16 Fe 4d 2.54 .
7 Fe 8h 17 Fe 4d 2.54 .
7 Fe 8h 18 Fe 4d 2.54 .
8 Fe 8h 9 Fe 8h 2.76 .
8 Fe 8h 10 Fe 8h 2.76 .
8 Fe 8h 11 Fe 4e 2.43 .
8 Fe 8h 12 Fe 4e 2.43 .
8 Fe 8h 13 Fe 4e 2.68 .
8 Fe 8h 14 Fe 4e 2.68 .
8 Fe 8h 15 Fe 4d 2.54 .
8 Fe 8h 16 Fe 4d 2.54 .
8 Fe 8h 17 Fe 4d 2.54 .
8 Fe 8h 18 Fe 4d 2.54 .
9 Fe 8h 10 Fe 8h 3.90 .
9 Fe 8h 11 Fe 4e 2.43 .
9 Fe 8h 12 Fe 4e 2.43 .
9 Fe 8h 13 Fe 4e 2.68 .
9 Fe 8h 14 Fe 4e 2.68 .
9 Fe 8h 15 Fe 4d 2.54 .
9 Fe 8h 16 Fe 4d 2.54 .
9 Fe 8h 17 Fe 4d 2.54 .
9 Fe 8h 18 Fe 4d 2.54 .
10 Fe 8h 11 Fe 4e 2.43 .
10 Fe 8h 12 Fe 4e 2.43 .
10 Fe 8h 13 Fe 4e 2.68 .
10 Fe 8h 14 Fe 4e 2.68 .
10 Fe 8h 15 Fe 4d 2.54 .
10 Fe 8h 16 Fe 4d 2.54 .
10 Fe 8h 17 Fe 4d 2.54 .
10 Fe 8h 18 Fe 4d 2.54 .
11 Fe 4e 12 Fe 4e 2.56 .
11 Fe 4e 13 Fe 4e 5.08 .
11 Fe 4e 14 Fe 4e 4.05 .
11 Fe 4e 15 Fe 4d 4.01 .
11 Fe 4e 16 Fe 4d 2.85 .
11 Fe 4e 17 Fe 4d 4.01 .
11 Fe 4e 18 Fe 4d 2.85 .
12 Fe 4e 13 Fe 4e 4.05 .
12 Fe 4e 14 Fe 4e 5.08 .
12 Fe 4e 15 Fe 4d 2.85 .
12 Fe 4e 16 Fe 4d 4.01 .
12 Fe 4e 17 Fe 4d 2.85 .
12 Fe 4e 18 Fe 4d 4.01 .
13 Fe 4e 14 Fe 4e 2.56 .
13 Fe 4e 15 Fe 4d 2.85 .
13 Fe 4e 16 Fe 4d 4.01 .
13 Fe 4e 17 Fe 4d 2.85 .
13 Fe 4e 18 Fe 4d 4.01 .
14 Fe 4e 15 Fe 4d 4.01 .
14 Fe 4e 16 Fe 4d 2.85 .
14 Fe 4e 17 Fe 4d 4.01 .
14 Fe 4e 18 Fe 4d 2.85 .
15 Fe 4d 16 Fe 4d 3.12 .
15 Fe 4d 17 Fe 4d 4.01 .
15 Fe 4d 18 Fe 4d 5.08 .
16 Fe 4d 17 Fe 4d 5.08 .
16 Fe 4d 18 Fe 4d 4.01 .
17 Fe 4d 18 Fe 4d 3.12 .
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

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