Material:

AlFeN2

ID:

MMD-2291

Explore database:

Compounds with the same formula: AlFeN2 (3 entries found)
Compounds with the same elements: Al-Fe-N (6 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

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

AlFeN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.3462

b (Å)

6.2380

c (Å)

4.9506

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

165.102

Density (g/cm3)

4.459

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-418.7 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: AlFeN2

3 entries found

Compounds with the same elements: Al-Fe-N

6 entries found

Binary compounds in Al-Fe system

10 entries found

Binary compounds in Al-N system

No entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.18 μB/cell

Averaged magnetic moment

0.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.01 T (= 8.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Al 4a 0.002936 0.588450 0.376594 0.00 . .
2 Al 4a 0.502936 0.411550 0.623406 0.00 . .
3 Al 4a 0.502936 0.911550 0.876594 0.00 . .
4 Al 4a 0.002936 0.088450 0.123406 0.00 . .
5 Fe 4a 0.999598 0.574065 0.874108 0.03 . .
6 Fe 4a 0.499598 0.425935 0.125892 0.03 . .
7 Fe 4a 0.499598 0.925935 0.374108 0.03 . .
8 Fe 4a 0.999598 0.074065 0.625892 0.03 . .
9 N 4a 0.390529 0.589911 0.375994 0.00 . .
10 N 4a 0.890529 0.410089 0.624006 0.00 . .
11 N 4a 0.890529 0.910089 0.875994 0.00 . .
12 N 4a 0.390529 0.089911 0.124006 0.00 . .
13 N 4a 0.376937 0.580107 0.870541 0.00 . .
14 N 4a 0.876937 0.419893 0.129459 0.00 . .
15 N 4a 0.876937 0.919893 0.370541 0.00 . .
16 N 4a 0.376937 0.080107 0.629459 0.00 . .
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 Al 4a 2 Al 4a 3.14 .
1 Al 4a 3 Al 4a 4.16 .
1 Al 4a 4 Al 4a 3.36 .
1 Al 4a 5 Fe 4a 2.46 .
1 Al 4a 6 Fe 4a 3.10 .
1 Al 4a 7 Fe 4a 3.39 .
1 Al 4a 8 Fe 4a 3.27 .
1 Al 4a 9 N 4a 2.07 .
1 Al 4a 10 N 4a 1.76 .
1 Al 4a 11 N 4a 3.24 .
1 Al 4a 12 N 4a 3.94 .
1 Al 4a 13 N 4a 3.16 .
1 Al 4a 14 N 4a 1.75 .
1 Al 4a 15 N 4a 2.17 .
1 Al 4a 16 N 4a 3.87 .
2 Al 4a 3 Al 4a 3.36 .
2 Al 4a 4 Al 4a 4.16 .
2 Al 4a 5 Fe 4a 3.10 .
2 Al 4a 6 Fe 4a 2.46 .
2 Al 4a 7 Fe 4a 3.27 .
2 Al 4a 8 Fe 4a 3.39 .
2 Al 4a 9 N 4a 1.76 .
2 Al 4a 10 N 4a 2.07 .
2 Al 4a 11 N 4a 3.94 .
2 Al 4a 12 N 4a 3.24 .
2 Al 4a 13 N 4a 1.75 .
2 Al 4a 14 N 4a 3.16 .
2 Al 4a 15 N 4a 3.87 .
2 Al 4a 16 N 4a 2.17 .
3 Al 4a 4 Al 4a 3.14 .
3 Al 4a 5 Fe 4a 3.39 .
3 Al 4a 6 Fe 4a 3.27 .
3 Al 4a 7 Fe 4a 2.46 .
3 Al 4a 8 Fe 4a 3.10 .
3 Al 4a 9 N 4a 3.24 .
3 Al 4a 10 N 4a 3.94 .
3 Al 4a 11 N 4a 2.07 .
3 Al 4a 12 N 4a 1.76 .
3 Al 4a 13 N 4a 2.17 .
3 Al 4a 14 N 4a 3.87 .
3 Al 4a 15 N 4a 3.16 .
3 Al 4a 16 N 4a 1.75 .
4 Al 4a 5 Fe 4a 3.27 .
4 Al 4a 6 Fe 4a 3.39 .
4 Al 4a 7 Fe 4a 3.10 .
4 Al 4a 8 Fe 4a 2.46 .
4 Al 4a 9 N 4a 3.94 .
4 Al 4a 10 N 4a 3.24 .
4 Al 4a 11 N 4a 1.76 .
4 Al 4a 12 N 4a 2.07 .
4 Al 4a 13 N 4a 3.87 .
4 Al 4a 14 N 4a 2.17 .
4 Al 4a 15 N 4a 1.75 .
4 Al 4a 16 N 4a 3.16 .
5 Fe 4a 6 Fe 4a 3.09 .
5 Fe 4a 7 Fe 4a 4.25 .
5 Fe 4a 8 Fe 4a 3.35 .
5 Fe 4a 9 N 4a 3.23 .
5 Fe 4a 10 N 4a 1.71 .
5 Fe 4a 11 N 4a 2.18 .
5 Fe 4a 12 N 4a 3.88 .
5 Fe 4a 13 N 4a 2.02 .
5 Fe 4a 14 N 4a 1.72 .
5 Fe 4a 15 N 4a 3.34 .
5 Fe 4a 16 N 4a 3.88 .
6 Fe 4a 7 Fe 4a 3.35 .
6 Fe 4a 8 Fe 4a 4.25 .
6 Fe 4a 9 N 4a 1.71 .
6 Fe 4a 10 N 4a 3.23 .
6 Fe 4a 11 N 4a 3.88 .
6 Fe 4a 12 N 4a 2.18 .
6 Fe 4a 13 N 4a 1.72 .
6 Fe 4a 14 N 4a 2.02 .
6 Fe 4a 15 N 4a 3.88 .
6 Fe 4a 16 N 4a 3.34 .
7 Fe 4a 8 Fe 4a 3.09 .
7 Fe 4a 9 N 4a 2.18 .
7 Fe 4a 10 N 4a 3.88 .
7 Fe 4a 11 N 4a 3.23 .
7 Fe 4a 12 N 4a 1.71 .
7 Fe 4a 13 N 4a 3.34 .
7 Fe 4a 14 N 4a 3.88 .
7 Fe 4a 15 N 4a 2.02 .
7 Fe 4a 16 N 4a 1.72 .
8 Fe 4a 9 N 4a 3.88 .
8 Fe 4a 10 N 4a 2.18 .
8 Fe 4a 11 N 4a 1.71 .
8 Fe 4a 12 N 4a 3.23 .
8 Fe 4a 13 N 4a 3.88 .
8 Fe 4a 14 N 4a 3.34 .
8 Fe 4a 15 N 4a 1.72 .
8 Fe 4a 16 N 4a 2.02 .
9 N 4a 10 N 4a 3.15 .
9 N 4a 11 N 4a 4.15 .
9 N 4a 12 N 4a 3.36 .
9 N 4a 13 N 4a 2.45 .
9 N 4a 14 N 4a 3.06 .
9 N 4a 15 N 4a 3.32 .
9 N 4a 16 N 4a 3.31 .
10 N 4a 11 N 4a 3.36 .
10 N 4a 12 N 4a 4.15 .
10 N 4a 13 N 4a 3.06 .
10 N 4a 14 N 4a 2.45 .
10 N 4a 15 N 4a 3.31 .
10 N 4a 16 N 4a 3.32 .
11 N 4a 12 N 4a 3.15 .
11 N 4a 13 N 4a 3.32 .
11 N 4a 14 N 4a 3.31 .
11 N 4a 15 N 4a 2.45 .
11 N 4a 16 N 4a 3.06 .
12 N 4a 13 N 4a 3.31 .
12 N 4a 14 N 4a 3.32 .
12 N 4a 15 N 4a 3.06 .
12 N 4a 16 N 4a 2.45 .
13 N 4a 14 N 4a 3.13 .
13 N 4a 15 N 4a 4.21 .
13 N 4a 16 N 4a 3.34 .
14 N 4a 15 N 4a 3.34 .
14 N 4a 16 N 4a 4.21 .
15 N 4a 16 N 4a 3.13 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) 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-1245637
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