Material:

AlFe2N3

ID:

MMD-2322

Explore database:

Compounds with the same formula: AlFe2N3 (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

AlFe2N3

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)

9.2997

b (Å)

5.2266

c (Å)

4.9648

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

241.318

Density (g/cm3)

4.973

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-264.8 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: AlFe2N3

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

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 0.667834 0.000000 0.000074 -0.00 . .
2 Al 4a 0.332166 0.000000 0.500074 -0.00 . .
3 Al 4a 0.167834 0.500000 0.000074 0.00 . .
4 Al 4a 0.832166 0.500000 0.500074 0.00 . .
5 Fe 8b 0.669027 0.675715 0.988654 0.01 . .
6 Fe 8b 0.169027 0.824285 0.988654 -0.00 . .
7 Fe 8b 0.830973 0.824285 0.488654 -0.01 . .
8 Fe 8b 0.330973 0.675715 0.488654 0.00 . .
9 Fe 8b 0.169027 0.175715 0.988654 -0.00 . .
10 Fe 8b 0.669027 0.324285 0.988654 0.01 . .
11 Fe 8b 0.330973 0.324285 0.488654 0.00 . .
12 Fe 8b 0.830973 0.175715 0.488654 -0.01 . .
13 N 8b 0.661836 0.663633 0.357807 0.00 . .
14 N 8b 0.161836 0.836367 0.357807 0.00 . .
15 N 8b 0.838164 0.836367 0.857807 -0.00 . .
16 N 8b 0.338164 0.663633 0.857807 -0.00 . .
17 N 8b 0.672577 0.000000 0.379002 -0.00 . .
18 N 8b 0.327423 0.000000 0.879002 0.00 . .
19 N 8b 0.161836 0.163633 0.357807 0.00 . .
20 N 8b 0.661836 0.336367 0.357807 0.00 . .
21 N 4a 0.338164 0.336367 0.857807 -0.00 . .
22 N 4a 0.838164 0.163633 0.857807 -0.00 . .
23 N 4a 0.172577 0.500000 0.379002 0.00 . .
24 N 4a 0.827423 0.500000 0.879002 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.)

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 3.99 .
1 Al 4a 3 Al 4a 5.33 .
1 Al 4a 4 Al 4a 3.91 .
1 Al 4a 5 Fe 8b 1.70 .
1 Al 4a 6 Fe 8b 4.73 .
1 Al 4a 7 Fe 8b 3.00 .
1 Al 4a 8 Fe 8b 4.31 .
1 Al 4a 9 Fe 8b 4.73 .
1 Al 4a 10 Fe 8b 1.70 .
1 Al 4a 11 Fe 8b 4.31 .
1 Al 4a 12 Fe 8b 3.00 .
1 Al 4a 13 N 8b 2.50 .
1 Al 4a 14 N 8b 5.00 .
1 Al 4a 15 N 8b 1.93 .
1 Al 4a 16 N 8b 3.60 .
1 Al 4a 17 N 8b 1.88 .
1 Al 4a 18 N 8b 3.22 .
1 Al 4a 19 N 8b 5.00 .
1 Al 4a 20 N 8b 2.50 .
1 Al 4a 21 N 4a 3.60 .
1 Al 4a 22 N 4a 1.93 .
1 Al 4a 23 N 4a 5.62 .
1 Al 4a 24 N 4a 3.06 .
2 Al 4a 3 Al 4a 3.91 .
2 Al 4a 4 Al 4a 5.33 .
2 Al 4a 5 Fe 8b 4.31 .
2 Al 4a 6 Fe 8b 3.00 .
2 Al 4a 7 Fe 8b 4.73 .
2 Al 4a 8 Fe 8b 1.70 .
2 Al 4a 9 Fe 8b 3.00 .
2 Al 4a 10 Fe 8b 4.31 .
2 Al 4a 11 Fe 8b 1.70 .
2 Al 4a 12 Fe 8b 4.73 .
2 Al 4a 13 N 8b 3.60 .
2 Al 4a 14 N 8b 1.93 .
2 Al 4a 15 N 8b 5.00 .
2 Al 4a 16 N 8b 2.50 .
2 Al 4a 17 N 8b 3.22 .
2 Al 4a 18 N 8b 1.88 .
2 Al 4a 19 N 8b 1.93 .
2 Al 4a 20 N 8b 3.60 .
2 Al 4a 21 N 4a 2.50 .
2 Al 4a 22 N 4a 5.00 .
2 Al 4a 23 N 4a 3.06 .
2 Al 4a 24 N 4a 5.62 .
3 Al 4a 4 Al 4a 3.99 .
3 Al 4a 5 Fe 8b 4.73 .
3 Al 4a 6 Fe 8b 1.70 .
3 Al 4a 7 Fe 8b 4.31 .
3 Al 4a 8 Fe 8b 3.00 .
3 Al 4a 9 Fe 8b 1.70 .
3 Al 4a 10 Fe 8b 4.73 .
3 Al 4a 11 Fe 8b 3.00 .
3 Al 4a 12 Fe 8b 4.31 .
3 Al 4a 13 N 8b 5.00 .
3 Al 4a 14 N 8b 2.50 .
3 Al 4a 15 N 8b 3.60 .
3 Al 4a 16 N 8b 1.93 .
3 Al 4a 17 N 8b 5.62 .
3 Al 4a 18 N 8b 3.06 .
3 Al 4a 19 N 8b 2.50 .
3 Al 4a 20 N 8b 5.00 .
3 Al 4a 21 N 4a 1.93 .
3 Al 4a 22 N 4a 3.60 .
3 Al 4a 23 N 4a 1.88 .
3 Al 4a 24 N 4a 3.22 .
4 Al 4a 5 Fe 8b 3.00 .
4 Al 4a 6 Fe 8b 4.31 .
4 Al 4a 7 Fe 8b 1.70 .
4 Al 4a 8 Fe 8b 4.73 .
4 Al 4a 9 Fe 8b 4.31 .
4 Al 4a 10 Fe 8b 3.00 .
4 Al 4a 11 Fe 8b 4.73 .
4 Al 4a 12 Fe 8b 1.70 .
4 Al 4a 13 N 8b 1.93 .
4 Al 4a 14 N 8b 3.60 .
4 Al 4a 15 N 8b 2.50 .
4 Al 4a 16 N 8b 5.00 .
4 Al 4a 17 N 8b 3.06 .
4 Al 4a 18 N 8b 5.62 .
4 Al 4a 19 N 8b 3.60 .
4 Al 4a 20 N 8b 1.93 .
4 Al 4a 21 N 4a 5.00 .
4 Al 4a 22 N 4a 2.50 .
4 Al 4a 23 N 4a 3.22 .
4 Al 4a 24 N 4a 1.88 .
5 Fe 8b 6 Fe 8b 4.71 .
5 Fe 8b 7 Fe 8b 3.01 .
5 Fe 8b 8 Fe 8b 4.01 .
5 Fe 8b 9 Fe 8b 5.33 .
5 Fe 8b 10 Fe 8b 1.84 .
5 Fe 8b 11 Fe 8b 4.41 .
5 Fe 8b 12 Fe 8b 3.91 .
5 Fe 8b 13 N 8b 1.84 .
5 Fe 8b 14 N 8b 5.01 .
5 Fe 8b 15 N 8b 1.90 .
5 Fe 8b 16 N 8b 3.15 .
5 Fe 8b 17 N 8b 2.57 .
5 Fe 8b 18 N 8b 3.64 .
5 Fe 8b 19 N 8b 5.56 .
5 Fe 8b 20 N 8b 2.55 .
5 Fe 8b 21 N 4a 3.61 .
5 Fe 8b 22 N 4a 3.07 .
5 Fe 8b 23 N 4a 5.09 .
5 Fe 8b 24 N 4a 1.82 .
6 Fe 8b 7 Fe 8b 4.01 .
6 Fe 8b 8 Fe 8b 3.01 .
6 Fe 8b 9 Fe 8b 1.84 .
6 Fe 8b 10 Fe 8b 5.33 .
6 Fe 8b 11 Fe 8b 3.91 .
6 Fe 8b 12 Fe 8b 4.41 .
6 Fe 8b 13 N 8b 5.01 .
6 Fe 8b 14 N 8b 1.84 .
6 Fe 8b 15 N 8b 3.15 .
6 Fe 8b 16 N 8b 1.90 .
6 Fe 8b 17 N 8b 5.09 .
6 Fe 8b 18 N 8b 1.82 .
6 Fe 8b 19 N 8b 2.55 .
6 Fe 8b 20 N 8b 5.56 .
6 Fe 8b 21 N 4a 3.07 .
6 Fe 8b 22 N 4a 3.61 .
6 Fe 8b 23 N 4a 2.57 .
6 Fe 8b 24 N 4a 3.64 .
7 Fe 8b 8 Fe 8b 4.71 .
7 Fe 8b 9 Fe 8b 4.41 .
7 Fe 8b 10 Fe 8b 3.91 .
7 Fe 8b 11 Fe 8b 5.33 .
7 Fe 8b 12 Fe 8b 1.84 .
7 Fe 8b 13 N 8b 1.90 .
7 Fe 8b 14 N 8b 3.15 .
7 Fe 8b 15 N 8b 1.84 .
7 Fe 8b 16 N 8b 5.01 .
7 Fe 8b 17 N 8b 1.82 .
7 Fe 8b 18 N 8b 5.09 .
7 Fe 8b 19 N 8b 3.61 .
7 Fe 8b 20 N 8b 3.07 .
7 Fe 8b 21 N 4a 5.56 .
7 Fe 8b 22 N 4a 2.55 .
7 Fe 8b 23 N 4a 3.64 .
7 Fe 8b 24 N 4a 2.57 .
8 Fe 8b 9 Fe 8b 3.91 .
8 Fe 8b 10 Fe 8b 4.41 .
8 Fe 8b 11 Fe 8b 1.84 .
8 Fe 8b 12 Fe 8b 5.33 .
8 Fe 8b 13 N 8b 3.15 .
8 Fe 8b 14 N 8b 1.90 .
8 Fe 8b 15 N 8b 5.01 .
8 Fe 8b 16 N 8b 1.84 .
8 Fe 8b 17 N 8b 3.64 .
8 Fe 8b 18 N 8b 2.57 .
8 Fe 8b 19 N 8b 3.07 .
8 Fe 8b 20 N 8b 3.61 .
8 Fe 8b 21 N 4a 2.55 .
8 Fe 8b 22 N 4a 5.56 .
8 Fe 8b 23 N 4a 1.82 .
8 Fe 8b 24 N 4a 5.09 .
9 Fe 8b 10 Fe 8b 4.71 .
9 Fe 8b 11 Fe 8b 3.01 .
9 Fe 8b 12 Fe 8b 4.01 .
9 Fe 8b 13 N 8b 5.56 .
9 Fe 8b 14 N 8b 2.55 .
9 Fe 8b 15 N 8b 3.61 .
9 Fe 8b 16 N 8b 3.07 .
9 Fe 8b 17 N 8b 5.09 .
9 Fe 8b 18 N 8b 1.82 .
9 Fe 8b 19 N 8b 1.84 .
9 Fe 8b 20 N 8b 5.01 .
9 Fe 8b 21 N 4a 1.90 .
9 Fe 8b 22 N 4a 3.15 .
9 Fe 8b 23 N 4a 2.57 .
9 Fe 8b 24 N 4a 3.64 .
10 Fe 8b 11 Fe 8b 4.01 .
10 Fe 8b 12 Fe 8b 3.01 .
10 Fe 8b 13 N 8b 2.55 .
10 Fe 8b 14 N 8b 5.56 .
10 Fe 8b 15 N 8b 3.07 .
10 Fe 8b 16 N 8b 3.61 .
10 Fe 8b 17 N 8b 2.57 .
10 Fe 8b 18 N 8b 3.64 .
10 Fe 8b 19 N 8b 5.01 .
10 Fe 8b 20 N 8b 1.84 .
10 Fe 8b 21 N 4a 3.15 .
10 Fe 8b 22 N 4a 1.90 .
10 Fe 8b 23 N 4a 5.09 .
10 Fe 8b 24 N 4a 1.82 .
11 Fe 8b 12 Fe 8b 4.71 .
11 Fe 8b 13 N 8b 3.61 .
11 Fe 8b 14 N 8b 3.07 .
11 Fe 8b 15 N 8b 5.56 .
11 Fe 8b 16 N 8b 2.55 .
11 Fe 8b 17 N 8b 3.64 .
11 Fe 8b 18 N 8b 2.57 .
11 Fe 8b 19 N 8b 1.90 .
11 Fe 8b 20 N 8b 3.15 .
11 Fe 8b 21 N 4a 1.84 .
11 Fe 8b 22 N 4a 5.01 .
11 Fe 8b 23 N 4a 1.82 .
11 Fe 8b 24 N 4a 5.09 .
12 Fe 8b 13 N 8b 3.07 .
12 Fe 8b 14 N 8b 3.61 .
12 Fe 8b 15 N 8b 2.55 .
12 Fe 8b 16 N 8b 5.56 .
12 Fe 8b 17 N 8b 1.82 .
12 Fe 8b 18 N 8b 5.09 .
12 Fe 8b 19 N 8b 3.15 .
12 Fe 8b 20 N 8b 1.90 .
12 Fe 8b 21 N 4a 5.01 .
12 Fe 8b 22 N 4a 1.84 .
12 Fe 8b 23 N 4a 3.64 .
12 Fe 8b 24 N 4a 2.57 .
13 N 8b 14 N 8b 4.74 .
13 N 8b 15 N 8b 3.11 .
13 N 8b 16 N 8b 3.90 .
13 N 8b 17 N 8b 1.76 .
13 N 8b 18 N 8b 4.29 .
13 N 8b 19 N 8b 5.33 .
13 N 8b 20 N 8b 1.71 .
13 N 8b 21 N 4a 4.26 .
13 N 8b 22 N 4a 3.96 .
13 N 8b 23 N 4a 4.63 .
13 N 8b 24 N 4a 2.96 .
14 N 8b 15 N 8b 3.90 .
14 N 8b 16 N 8b 3.11 .
14 N 8b 17 N 8b 4.63 .
14 N 8b 18 N 8b 2.96 .
14 N 8b 19 N 8b 1.71 .
14 N 8b 20 N 8b 5.33 .
14 N 8b 21 N 4a 3.96 .
14 N 8b 22 N 4a 4.26 .
14 N 8b 23 N 4a 1.76 .
14 N 8b 24 N 4a 4.29 .
15 N 8b 16 N 8b 4.74 .
15 N 8b 17 N 8b 2.96 .
15 N 8b 18 N 8b 4.63 .
15 N 8b 19 N 8b 4.26 .
15 N 8b 20 N 8b 3.96 .
15 N 8b 21 N 4a 5.33 .
15 N 8b 22 N 4a 1.71 .
15 N 8b 23 N 4a 4.29 .
15 N 8b 24 N 4a 1.76 .
16 N 8b 17 N 8b 4.29 .
16 N 8b 18 N 8b 1.76 .
16 N 8b 19 N 8b 3.96 .
16 N 8b 20 N 8b 4.26 .
16 N 8b 21 N 4a 1.71 .
16 N 8b 22 N 4a 5.33 .
16 N 8b 23 N 4a 2.96 .
16 N 8b 24 N 4a 4.63 .
17 N 8b 18 N 8b 4.06 .
17 N 8b 19 N 8b 4.63 .
17 N 8b 20 N 8b 1.76 .
17 N 8b 21 N 4a 4.29 .
17 N 8b 22 N 4a 2.96 .
17 N 8b 23 N 4a 5.33 .
17 N 8b 24 N 4a 3.88 .
18 N 8b 19 N 8b 2.96 .
18 N 8b 20 N 8b 4.29 .
18 N 8b 21 N 4a 1.76 .
18 N 8b 22 N 4a 4.63 .
18 N 8b 23 N 4a 3.88 .
18 N 8b 24 N 4a 5.33 .
19 N 8b 20 N 8b 4.74 .
19 N 8b 21 N 4a 3.11 .
19 N 8b 22 N 4a 3.90 .
19 N 8b 23 N 4a 1.76 .
19 N 8b 24 N 4a 4.29 .
20 N 8b 21 N 4a 3.90 .
20 N 8b 22 N 4a 3.11 .
20 N 8b 23 N 4a 4.63 .
20 N 8b 24 N 4a 2.96 .
21 N 4a 22 N 4a 4.74 .
21 N 4a 23 N 4a 2.96 .
21 N 4a 24 N 4a 4.63 .
22 N 4a 23 N 4a 4.29 .
22 N 4a 24 N 4a 1.76 .
23 N 4a 24 N 4a 4.06 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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-1246890


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