Material:

Fe2N

ID:

MMD-1194

Explore database:

Compounds with the same formula: Fe2N (4 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

orthorhombic

Space group number

60

Hermann-Mauguin

Pbcn

Hall

-P 2n 2ab

Point group

mmm

Structure data:

Normalized formula

Fe2N

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

4.3474

b (Å)

5.4684

c (Å)

4.7463

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

112.837

Density (g/cm3)

7.399

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-31.7 meV/atom

Formation energy above hull

57.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe2N

4 entries found

Compounds with the same elements: Fe-N

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.93 μB/cell

Averaged magnetic moment

0.99 μB/atom

Magnetic polarization, Js = μ0Ms

1.23 T (= 978.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.16 MJ/m3 (= 0.81 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.37 MJ/m3 (= -0.26 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.53 MJ/m3 (= -1.08 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.98

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8d 0.250818 0.084657 0.873434 1.42 . .
2 Fe 8d 0.750818 0.915343 0.626566 1.42 . .
3 Fe 8d 0.249182 0.584657 0.626566 1.42 . .
4 Fe 8d 0.749182 0.415343 0.873434 1.42 . .
5 Fe 8d 0.250818 0.584657 0.126566 1.42 . .
6 Fe 8d 0.750818 0.415343 0.373434 1.42 . .
7 Fe 8d 0.249182 0.084657 0.373434 1.42 . .
8 Fe 8d 0.749182 0.915343 0.126566 1.42 . .
9 N 4c 0.500000 0.750000 0.865066 -0.06 . .
10 N 4c 0.000000 0.250000 0.634934 -0.06 . .
11 N 4c 0.500000 0.250000 0.134934 -0.06 . .
12 N 4c 0.000000 0.750000 0.365066 -0.06 . .
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 8d 2 Fe 8d 2.64 .
1 Fe 8d 3 Fe 8d 2.97 .
1 Fe 8d 4 Fe 8d 2.82 .
1 Fe 8d 5 Fe 8d 2.99 .
1 Fe 8d 6 Fe 8d 3.69 .
1 Fe 8d 7 Fe 8d 2.37 .
1 Fe 8d 8 Fe 8d 2.64 .
1 Fe 8d 9 N 4c 2.13 .
1 Fe 8d 10 N 4c 1.81 .
1 Fe 8d 11 N 4c 1.88 .
1 Fe 8d 12 N 4c 3.16 .
2 Fe 8d 3 Fe 8d 2.82 .
2 Fe 8d 4 Fe 8d 2.97 .
2 Fe 8d 5 Fe 8d 3.69 .
2 Fe 8d 6 Fe 8d 2.99 .
2 Fe 8d 7 Fe 8d 2.64 .
2 Fe 8d 8 Fe 8d 2.37 .
2 Fe 8d 9 N 4c 1.81 .
2 Fe 8d 10 N 4c 2.13 .
2 Fe 8d 11 N 4c 3.16 .
2 Fe 8d 12 N 4c 1.88 .
3 Fe 8d 4 Fe 8d 2.64 .
3 Fe 8d 5 Fe 8d 2.37 .
3 Fe 8d 6 Fe 8d 2.64 .
3 Fe 8d 7 Fe 8d 2.99 .
3 Fe 8d 8 Fe 8d 3.69 .
3 Fe 8d 9 N 4c 1.81 .
3 Fe 8d 10 N 4c 2.13 .
3 Fe 8d 11 N 4c 3.16 .
3 Fe 8d 12 N 4c 1.88 .
4 Fe 8d 5 Fe 8d 2.64 .
4 Fe 8d 6 Fe 8d 2.37 .
4 Fe 8d 7 Fe 8d 3.69 .
4 Fe 8d 8 Fe 8d 2.99 .
4 Fe 8d 9 N 4c 2.13 .
4 Fe 8d 10 N 4c 1.81 .
4 Fe 8d 11 N 4c 1.88 .
4 Fe 8d 12 N 4c 3.16 .
5 Fe 8d 6 Fe 8d 2.64 .
5 Fe 8d 7 Fe 8d 2.97 .
5 Fe 8d 8 Fe 8d 2.82 .
5 Fe 8d 9 N 4c 1.88 .
5 Fe 8d 10 N 4c 3.16 .
5 Fe 8d 11 N 4c 2.13 .
5 Fe 8d 12 N 4c 1.81 .
6 Fe 8d 7 Fe 8d 2.82 .
6 Fe 8d 8 Fe 8d 2.97 .
6 Fe 8d 9 N 4c 3.16 .
6 Fe 8d 10 N 4c 1.88 .
6 Fe 8d 11 N 4c 1.81 .
6 Fe 8d 12 N 4c 2.13 .
7 Fe 8d 8 Fe 8d 2.64 .
7 Fe 8d 9 N 4c 3.16 .
7 Fe 8d 10 N 4c 1.88 .
7 Fe 8d 11 N 4c 1.81 .
7 Fe 8d 12 N 4c 2.13 .
8 Fe 8d 9 N 4c 1.88 .
8 Fe 8d 10 N 4c 3.16 .
8 Fe 8d 11 N 4c 2.13 .
8 Fe 8d 12 N 4c 1.81 .
9 N 4c 10 N 4c 3.66 .
9 N 4c 11 N 4c 3.02 .
9 N 4c 12 N 4c 3.22 .
10 N 4c 11 N 4c 3.22 .
10 N 4c 12 N 4c 3.02 .
11 N 4c 12 N 4c 3.66 .
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) = (14, 14, 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

Materials Project: mp-21476
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