Material:

Al2FeN3

ID:

MMD-2279

Explore database:

Compounds with the same formula: Al2FeN3 (1 entry 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

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

Al2FeN3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

9.5115

b (Å)

5.4961

c (Å)

5.0897

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

266.070

Density (g/cm3)

3.790

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-742.3 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: Al2FeN3

1 entry 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

19.81 μB/cell

Averaged magnetic moment

0.83 μB/atom

Magnetic polarization, Js = μ0Ms

0.87 T (= 692.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.59 MJ/m3 (= 0.99 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.05 MJ/m3 (= -0.08 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.64 MJ/m3 (= -1.06 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

1.00

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Al 8b 0.835555 0.167919 0.507852 0.02 . .
2 Al 8b 0.835555 0.832081 0.507852 0.02 . .
3 Al 8b 0.164445 0.832081 0.007852 0.02 . .
4 Al 8b 0.164445 0.167919 0.007852 0.02 . .
5 Al 8b 0.335555 0.667919 0.507852 0.02 . .
6 Al 8b 0.335555 0.332081 0.507852 0.02 . .
7 Al 8b 0.664445 0.332081 0.007852 0.02 . .
8 Al 8b 0.664445 0.667919 0.007852 0.02 . .
9 Fe 4a 0.830587 0.500000 0.513097 3.49 . .
10 Fe 4a 0.169413 0.500000 0.013097 3.49 . .
11 Fe 4a 0.330587 0.000000 0.513097 3.49 . .
12 Fe 4a 0.669413 0.000000 0.013097 3.49 . .
13 N 8b 0.838717 0.172865 0.132895 0.17 . .
14 N 8b 0.838717 0.827135 0.132895 0.17 . .
15 N 8b 0.161283 0.827135 0.632895 0.17 . .
16 N 8b 0.161283 0.172865 0.632895 0.17 . .
17 N 8b 0.818812 0.500000 0.117410 0.29 . .
18 N 8b 0.181188 0.500000 0.617410 0.29 . .
19 N 8b 0.338717 0.672865 0.132895 0.17 . .
20 N 8b 0.338717 0.327135 0.132895 0.17 . .
21 N 4a 0.661283 0.327135 0.632895 0.17 . .
22 N 4a 0.661283 0.672865 0.632895 0.17 . .
23 N 4a 0.318812 0.000000 0.117410 0.29 . .
24 N 4a 0.681188 0.000000 0.617410 0.29 . .
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 8b 2 Al 8b 1.85 .
1 Al 8b 3 Al 8b 4.43 .
1 Al 8b 4 Al 8b 4.03 .
1 Al 8b 5 Al 8b 5.49 .
1 Al 8b 6 Al 8b 4.84 .
1 Al 8b 7 Al 8b 3.15 .
1 Al 8b 8 Al 8b 4.08 .
1 Al 8b 9 Fe 4a 1.83 .
1 Al 8b 10 Fe 4a 4.44 .
1 Al 8b 11 Fe 4a 4.80 .
1 Al 8b 12 Fe 4a 3.11 .
1 Al 8b 13 N 8b 1.91 .
1 Al 8b 14 N 8b 2.67 .
1 Al 8b 15 N 8b 3.68 .
1 Al 8b 16 N 8b 3.16 .
1 Al 8b 17 N 8b 2.70 .
1 Al 8b 18 N 8b 3.80 .
1 Al 8b 19 N 8b 5.78 .
1 Al 8b 20 N 8b 5.17 .
1 Al 8b 21 N 4a 1.98 .
1 Al 8b 22 N 4a 3.25 .
1 Al 8b 23 N 4a 5.09 .
1 Al 8b 24 N 4a 1.82 .
2 Al 8b 3 Al 8b 4.03 .
2 Al 8b 4 Al 8b 4.43 .
2 Al 8b 5 Al 8b 4.84 .
2 Al 8b 6 Al 8b 5.49 .
2 Al 8b 7 Al 8b 4.08 .
2 Al 8b 8 Al 8b 3.15 .
2 Al 8b 9 Fe 4a 1.83 .
2 Al 8b 10 Fe 4a 4.44 .
2 Al 8b 11 Fe 4a 4.80 .
2 Al 8b 12 Fe 4a 3.11 .
2 Al 8b 13 N 8b 2.67 .
2 Al 8b 14 N 8b 1.91 .
2 Al 8b 15 N 8b 3.16 .
2 Al 8b 16 N 8b 3.68 .
2 Al 8b 17 N 8b 2.70 .
2 Al 8b 18 N 8b 3.80 .
2 Al 8b 19 N 8b 5.17 .
2 Al 8b 20 N 8b 5.78 .
2 Al 8b 21 N 4a 3.25 .
2 Al 8b 22 N 4a 1.98 .
2 Al 8b 23 N 4a 5.09 .
2 Al 8b 24 N 4a 1.82 .
3 Al 8b 4 Al 8b 1.85 .
3 Al 8b 5 Al 8b 3.15 .
3 Al 8b 6 Al 8b 4.08 .
3 Al 8b 7 Al 8b 5.49 .
3 Al 8b 8 Al 8b 4.84 .
3 Al 8b 9 Fe 4a 4.44 .
3 Al 8b 10 Fe 4a 1.83 .
3 Al 8b 11 Fe 4a 3.11 .
3 Al 8b 12 Fe 4a 4.80 .
3 Al 8b 13 N 8b 3.68 .
3 Al 8b 14 N 8b 3.16 .
3 Al 8b 15 N 8b 1.91 .
3 Al 8b 16 N 8b 2.67 .
3 Al 8b 17 N 8b 3.80 .
3 Al 8b 18 N 8b 2.70 .
3 Al 8b 19 N 8b 1.98 .
3 Al 8b 20 N 8b 3.25 .
3 Al 8b 21 N 4a 5.78 .
3 Al 8b 22 N 4a 5.17 .
3 Al 8b 23 N 4a 1.82 .
3 Al 8b 24 N 4a 5.09 .
4 Al 8b 5 Al 8b 4.08 .
4 Al 8b 6 Al 8b 3.15 .
4 Al 8b 7 Al 8b 4.84 .
4 Al 8b 8 Al 8b 5.49 .
4 Al 8b 9 Fe 4a 4.44 .
4 Al 8b 10 Fe 4a 1.83 .
4 Al 8b 11 Fe 4a 3.11 .
4 Al 8b 12 Fe 4a 4.80 .
4 Al 8b 13 N 8b 3.16 .
4 Al 8b 14 N 8b 3.68 .
4 Al 8b 15 N 8b 2.67 .
4 Al 8b 16 N 8b 1.91 .
4 Al 8b 17 N 8b 3.80 .
4 Al 8b 18 N 8b 2.70 .
4 Al 8b 19 N 8b 3.25 .
4 Al 8b 20 N 8b 1.98 .
4 Al 8b 21 N 4a 5.17 .
4 Al 8b 22 N 4a 5.78 .
4 Al 8b 23 N 4a 1.82 .
4 Al 8b 24 N 4a 5.09 .
5 Al 8b 6 Al 8b 1.85 .
5 Al 8b 7 Al 8b 4.43 .
5 Al 8b 8 Al 8b 4.03 .
5 Al 8b 9 Fe 4a 4.80 .
5 Al 8b 10 Fe 4a 3.11 .
5 Al 8b 11 Fe 4a 1.83 .
5 Al 8b 12 Fe 4a 4.44 .
5 Al 8b 13 N 8b 5.78 .
5 Al 8b 14 N 8b 5.17 .
5 Al 8b 15 N 8b 1.98 .
5 Al 8b 16 N 8b 3.25 .
5 Al 8b 17 N 8b 5.09 .
5 Al 8b 18 N 8b 1.82 .
5 Al 8b 19 N 8b 1.91 .
5 Al 8b 20 N 8b 2.67 .
5 Al 8b 21 N 4a 3.68 .
5 Al 8b 22 N 4a 3.16 .
5 Al 8b 23 N 4a 2.70 .
5 Al 8b 24 N 4a 3.80 .
6 Al 8b 7 Al 8b 4.03 .
6 Al 8b 8 Al 8b 4.43 .
6 Al 8b 9 Fe 4a 4.80 .
6 Al 8b 10 Fe 4a 3.11 .
6 Al 8b 11 Fe 4a 1.83 .
6 Al 8b 12 Fe 4a 4.44 .
6 Al 8b 13 N 8b 5.17 .
6 Al 8b 14 N 8b 5.78 .
6 Al 8b 15 N 8b 3.25 .
6 Al 8b 16 N 8b 1.98 .
6 Al 8b 17 N 8b 5.09 .
6 Al 8b 18 N 8b 1.82 .
6 Al 8b 19 N 8b 2.67 .
6 Al 8b 20 N 8b 1.91 .
6 Al 8b 21 N 4a 3.16 .
6 Al 8b 22 N 4a 3.68 .
6 Al 8b 23 N 4a 2.70 .
6 Al 8b 24 N 4a 3.80 .
7 Al 8b 8 Al 8b 1.85 .
7 Al 8b 9 Fe 4a 3.11 .
7 Al 8b 10 Fe 4a 4.80 .
7 Al 8b 11 Fe 4a 4.44 .
7 Al 8b 12 Fe 4a 1.83 .
7 Al 8b 13 N 8b 1.98 .
7 Al 8b 14 N 8b 3.25 .
7 Al 8b 15 N 8b 5.78 .
7 Al 8b 16 N 8b 5.17 .
7 Al 8b 17 N 8b 1.82 .
7 Al 8b 18 N 8b 5.09 .
7 Al 8b 19 N 8b 3.68 .
7 Al 8b 20 N 8b 3.16 .
7 Al 8b 21 N 4a 1.91 .
7 Al 8b 22 N 4a 2.67 .
7 Al 8b 23 N 4a 3.80 .
7 Al 8b 24 N 4a 2.70 .
8 Al 8b 9 Fe 4a 3.11 .
8 Al 8b 10 Fe 4a 4.80 .
8 Al 8b 11 Fe 4a 4.44 .
8 Al 8b 12 Fe 4a 1.83 .
8 Al 8b 13 N 8b 3.25 .
8 Al 8b 14 N 8b 1.98 .
8 Al 8b 15 N 8b 5.17 .
8 Al 8b 16 N 8b 5.78 .
8 Al 8b 17 N 8b 1.82 .
8 Al 8b 18 N 8b 5.09 .
8 Al 8b 19 N 8b 3.16 .
8 Al 8b 20 N 8b 3.68 .
8 Al 8b 21 N 4a 2.67 .
8 Al 8b 22 N 4a 1.91 .
8 Al 8b 23 N 4a 3.80 .
8 Al 8b 24 N 4a 2.70 .
9 Fe 4a 10 Fe 4a 4.11 .
9 Fe 4a 11 Fe 4a 5.49 .
9 Fe 4a 12 Fe 4a 4.05 .
9 Fe 4a 13 N 8b 2.64 .
9 Fe 4a 14 N 8b 2.64 .
9 Fe 4a 15 N 8b 3.67 .
9 Fe 4a 16 N 8b 3.67 .
9 Fe 4a 17 N 8b 2.02 .
9 Fe 4a 18 N 8b 3.38 .
9 Fe 4a 19 N 8b 5.15 .
9 Fe 4a 20 N 8b 5.15 .
9 Fe 4a 21 N 4a 1.97 .
9 Fe 4a 22 N 4a 1.97 .
9 Fe 4a 23 N 4a 5.76 .
9 Fe 4a 24 N 4a 3.14 .
10 Fe 4a 11 Fe 4a 4.05 .
10 Fe 4a 12 Fe 4a 5.49 .
10 Fe 4a 13 N 8b 3.67 .
10 Fe 4a 14 N 8b 3.67 .
10 Fe 4a 15 N 8b 2.64 .
10 Fe 4a 16 N 8b 2.64 .
10 Fe 4a 17 N 8b 3.38 .
10 Fe 4a 18 N 8b 2.02 .
10 Fe 4a 19 N 8b 1.97 .
10 Fe 4a 20 N 8b 1.97 .
10 Fe 4a 21 N 4a 5.15 .
10 Fe 4a 22 N 4a 5.15 .
10 Fe 4a 23 N 4a 3.14 .
10 Fe 4a 24 N 4a 5.76 .
11 Fe 4a 12 Fe 4a 4.11 .
11 Fe 4a 13 N 8b 5.15 .
11 Fe 4a 14 N 8b 5.15 .
11 Fe 4a 15 N 8b 1.97 .
11 Fe 4a 16 N 8b 1.97 .
11 Fe 4a 17 N 8b 5.76 .
11 Fe 4a 18 N 8b 3.14 .
11 Fe 4a 19 N 8b 2.64 .
11 Fe 4a 20 N 8b 2.64 .
11 Fe 4a 21 N 4a 3.67 .
11 Fe 4a 22 N 4a 3.67 .
11 Fe 4a 23 N 4a 2.02 .
11 Fe 4a 24 N 4a 3.38 .
12 Fe 4a 13 N 8b 1.97 .
12 Fe 4a 14 N 8b 1.97 .
12 Fe 4a 15 N 8b 5.15 .
12 Fe 4a 16 N 8b 5.15 .
12 Fe 4a 17 N 8b 3.14 .
12 Fe 4a 18 N 8b 5.76 .
12 Fe 4a 19 N 8b 3.67 .
12 Fe 4a 20 N 8b 3.67 .
12 Fe 4a 21 N 4a 2.64 .
12 Fe 4a 22 N 4a 2.64 .
12 Fe 4a 23 N 4a 3.38 .
12 Fe 4a 24 N 4a 2.02 .
13 N 8b 14 N 8b 1.90 .
13 N 8b 15 N 8b 4.42 .
13 N 8b 16 N 8b 3.99 .
13 N 8b 17 N 8b 1.81 .
13 N 8b 18 N 8b 4.46 .
13 N 8b 19 N 8b 5.49 .
13 N 8b 20 N 8b 4.83 .
13 N 8b 21 N 4a 3.17 .
13 N 8b 22 N 4a 4.11 .
13 N 8b 23 N 4a 4.66 .
13 N 8b 24 N 4a 3.04 .
14 N 8b 15 N 8b 3.99 .
14 N 8b 16 N 8b 4.42 .
14 N 8b 17 N 8b 1.81 .
14 N 8b 18 N 8b 4.46 .
14 N 8b 19 N 8b 4.83 .
14 N 8b 20 N 8b 5.49 .
14 N 8b 21 N 4a 4.11 .
14 N 8b 22 N 4a 3.17 .
14 N 8b 23 N 4a 4.66 .
14 N 8b 24 N 4a 3.04 .
15 N 8b 16 N 8b 1.90 .
15 N 8b 17 N 8b 4.46 .
15 N 8b 18 N 8b 1.81 .
15 N 8b 19 N 8b 3.17 .
15 N 8b 20 N 8b 4.11 .
15 N 8b 21 N 4a 5.49 .
15 N 8b 22 N 4a 4.83 .
15 N 8b 23 N 4a 3.04 .
15 N 8b 24 N 4a 4.66 .
16 N 8b 17 N 8b 4.46 .
16 N 8b 18 N 8b 1.81 .
16 N 8b 19 N 8b 4.11 .
16 N 8b 20 N 8b 3.17 .
16 N 8b 21 N 4a 4.83 .
16 N 8b 22 N 4a 5.49 .
16 N 8b 23 N 4a 3.04 .
16 N 8b 24 N 4a 4.66 .
17 N 8b 18 N 8b 4.28 .
17 N 8b 19 N 8b 4.66 .
17 N 8b 20 N 8b 4.66 .
17 N 8b 21 N 4a 3.04 .
17 N 8b 22 N 4a 3.04 .
17 N 8b 23 N 4a 5.49 .
17 N 8b 24 N 4a 3.97 .
18 N 8b 19 N 8b 3.04 .
18 N 8b 20 N 8b 3.04 .
18 N 8b 21 N 4a 4.66 .
18 N 8b 22 N 4a 4.66 .
18 N 8b 23 N 4a 3.97 .
18 N 8b 24 N 4a 5.49 .
19 N 8b 20 N 8b 1.90 .
19 N 8b 21 N 4a 4.42 .
19 N 8b 22 N 4a 3.99 .
19 N 8b 23 N 4a 1.81 .
19 N 8b 24 N 4a 4.46 .
20 N 8b 21 N 4a 3.99 .
20 N 8b 22 N 4a 4.42 .
20 N 8b 23 N 4a 1.81 .
20 N 8b 24 N 4a 4.46 .
21 N 4a 22 N 4a 1.90 .
21 N 4a 23 N 4a 4.46 .
21 N 4a 24 N 4a 1.81 .
22 N 4a 23 N 4a 4.46 .
22 N 4a 24 N 4a 1.81 .
23 N 4a 24 N 4a 4.28 .
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, 6, 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-1245423
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