Material:

Fe8N

ID:

MMD-183

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

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe8N

The number of formula units per unit cell

1

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

6

Structure search

AGA search

Lattice parameters:

a (Å)

2.8380

b (Å)

2.8380

c (Å)

12.1050

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

97.497

Density (g/cm3)

7.848

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

11.1 meV/atom

Formation energy above hull

41.3 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

16.78 μB/cell

Averaged magnetic moment

1.86 μB/atom

Magnetic polarization, Js = μ0Ms

2.01 T (= 1599.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.25 MJ/m3 (= -0.15 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.28

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1a 0.000000 0.000000 0.000000 -0.04 . .
2 Fe 2h 0.500000 0.500000 0.264290 2.11 . .
3 Fe 2h 0.500000 0.500000 0.735710 2.11 . .
4 Fe 2g 0.000000 0.000000 0.151330 1.72 . .
5 Fe 2g 0.000000 0.000000 0.848670 1.72 . .
6 Fe 2g 0.000000 0.000000 0.616860 2.09 . .
7 Fe 2g 0.000000 0.000000 0.383140 2.09 . .
8 Fe 1c 0.500000 0.500000 0.000000 1.77 . .
9 Fe 1d 0.500000 0.500000 0.500000 2.05 . .
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 N 1a 2 Fe 2h 3.78 .
1 N 1a 3 Fe 2h 3.78 .
1 N 1a 4 Fe 2g 1.83 .
1 N 1a 5 Fe 2g 1.83 .
1 N 1a 6 Fe 2g 4.64 .
1 N 1a 7 Fe 2g 4.64 .
1 N 1a 8 Fe 1c 2.01 .
1 N 1a 9 Fe 1d 6.38 .
2 Fe 2h 3 Fe 2h 5.71 .
2 Fe 2h 4 Fe 2g 2.43 .
2 Fe 2h 5 Fe 2g 5.42 .
2 Fe 2h 6 Fe 2g 4.72 .
2 Fe 2h 7 Fe 2g 2.47 .
2 Fe 2h 8 Fe 1c 3.20 .
2 Fe 2h 9 Fe 1d 2.85 .
3 Fe 2h 4 Fe 2g 5.42 .
3 Fe 2h 5 Fe 2g 2.43 .
3 Fe 2h 6 Fe 2g 2.47 .
3 Fe 2h 7 Fe 2g 4.72 .
3 Fe 2h 8 Fe 1c 3.20 .
3 Fe 2h 9 Fe 1d 2.85 .
4 Fe 2g 5 Fe 2g 3.66 .
4 Fe 2g 6 Fe 2g 5.64 .
4 Fe 2g 7 Fe 2g 2.81 .
4 Fe 2g 8 Fe 1c 2.72 .
4 Fe 2g 9 Fe 1d 4.67 .
5 Fe 2g 6 Fe 2g 2.81 .
5 Fe 2g 7 Fe 2g 5.64 .
5 Fe 2g 8 Fe 1c 2.72 .
5 Fe 2g 9 Fe 1d 4.67 .
6 Fe 2g 7 Fe 2g 2.83 .
6 Fe 2g 8 Fe 1c 5.05 .
6 Fe 2g 9 Fe 1d 2.46 .
7 Fe 2g 8 Fe 1c 5.05 .
7 Fe 2g 9 Fe 1d 2.46 .
8 Fe 1c 9 Fe 1d 6.05 .
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) = (22, 22, 6) 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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