Material:

AlFeN2

ID:

MMD-2290

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

tetragonal

Space group number

122

Hermann-Mauguin

I-42d

Hall

I -4 2bw

Point group

-42m

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

3

Structure search

MP

Lattice parameters:

a (Å)

4.3836

b (Å)

4.3836

c (Å)

8.5242

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

163.798

Density (g/cm3)

4.495

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-447.5 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

0.05 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 0.000000 0.500000 0.250000 0.00 . .
2 Al 4a 0.000000 0.000000 0.000000 0.00 . .
3 Al 4a 0.500000 0.000000 0.750000 0.00 . .
4 Al 4a 0.500000 0.500000 0.500000 0.00 . .
5 Fe 4b 0.500000 0.000000 0.250000 0.01 . .
6 Fe 4b 0.500000 0.500000 0.000000 0.01 . .
7 Fe 4b 0.000000 0.500000 0.750000 0.01 . .
8 Fe 4b 0.000000 0.000000 0.500000 0.00 . .
9 N 8d 0.745513 0.250000 0.125000 0.00 . .
10 N 8d 0.254487 0.750000 0.125000 0.00 . .
11 N 8d 0.750000 0.754487 0.375000 0.00 . .
12 N 8d 0.250000 0.245513 0.375000 0.00 . .
13 N 8d 0.245513 0.750000 0.625000 0.00 . .
14 N 8d 0.754487 0.250000 0.625000 0.00 . .
15 N 8d 0.250000 0.254487 0.875000 0.00 . .
16 N 8d 0.750000 0.745513 0.875000 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 3.06 .
1 Al 4a 3 Al 4a 5.27 .
1 Al 4a 4 Al 4a 3.06 .
1 Al 4a 5 Fe 4b 3.10 .
1 Al 4a 6 Fe 4b 3.06 .
1 Al 4a 7 Fe 4b 4.26 .
1 Al 4a 8 Fe 4b 3.06 .
1 Al 4a 9 N 8d 1.89 .
1 Al 4a 10 N 8d 1.89 .
1 Al 4a 11 N 8d 1.89 .
1 Al 4a 12 N 8d 1.89 .
1 Al 4a 13 N 8d 3.55 .
1 Al 4a 14 N 8d 3.55 .
1 Al 4a 15 N 8d 3.55 .
1 Al 4a 16 N 8d 3.55 .
2 Al 4a 3 Al 4a 3.06 .
2 Al 4a 4 Al 4a 5.27 .
2 Al 4a 5 Fe 4b 3.06 .
2 Al 4a 6 Fe 4b 3.10 .
2 Al 4a 7 Fe 4b 3.06 .
2 Al 4a 8 Fe 4b 4.26 .
2 Al 4a 9 N 8d 1.89 .
2 Al 4a 10 N 8d 1.89 .
2 Al 4a 11 N 8d 3.55 .
2 Al 4a 12 N 8d 3.55 .
2 Al 4a 13 N 8d 3.55 .
2 Al 4a 14 N 8d 3.55 .
2 Al 4a 15 N 8d 1.89 .
2 Al 4a 16 N 8d 1.89 .
3 Al 4a 4 Al 4a 3.06 .
3 Al 4a 5 Fe 4b 4.26 .
3 Al 4a 6 Fe 4b 3.06 .
3 Al 4a 7 Fe 4b 3.10 .
3 Al 4a 8 Fe 4b 3.06 .
3 Al 4a 9 N 8d 3.55 .
3 Al 4a 10 N 8d 3.55 .
3 Al 4a 11 N 8d 3.55 .
3 Al 4a 12 N 8d 3.55 .
3 Al 4a 13 N 8d 1.89 .
3 Al 4a 14 N 8d 1.89 .
3 Al 4a 15 N 8d 1.89 .
3 Al 4a 16 N 8d 1.89 .
4 Al 4a 5 Fe 4b 3.06 .
4 Al 4a 6 Fe 4b 4.26 .
4 Al 4a 7 Fe 4b 3.06 .
4 Al 4a 8 Fe 4b 3.10 .
4 Al 4a 9 N 8d 3.55 .
4 Al 4a 10 N 8d 3.55 .
4 Al 4a 11 N 8d 1.89 .
4 Al 4a 12 N 8d 1.89 .
4 Al 4a 13 N 8d 1.89 .
4 Al 4a 14 N 8d 1.89 .
4 Al 4a 15 N 8d 3.55 .
4 Al 4a 16 N 8d 3.55 .
5 Fe 4b 6 Fe 4b 3.06 .
5 Fe 4b 7 Fe 4b 5.27 .
5 Fe 4b 8 Fe 4b 3.06 .
5 Fe 4b 9 N 8d 1.87 .
5 Fe 4b 10 N 8d 1.87 .
5 Fe 4b 11 N 8d 1.87 .
5 Fe 4b 12 N 8d 1.87 .
5 Fe 4b 13 N 8d 3.56 .
5 Fe 4b 14 N 8d 3.56 .
5 Fe 4b 15 N 8d 3.56 .
5 Fe 4b 16 N 8d 3.56 .
6 Fe 4b 7 Fe 4b 3.06 .
6 Fe 4b 8 Fe 4b 5.27 .
6 Fe 4b 9 N 8d 1.87 .
6 Fe 4b 10 N 8d 1.87 .
6 Fe 4b 11 N 8d 3.56 .
6 Fe 4b 12 N 8d 3.56 .
6 Fe 4b 13 N 8d 3.56 .
6 Fe 4b 14 N 8d 3.56 .
6 Fe 4b 15 N 8d 1.87 .
6 Fe 4b 16 N 8d 1.87 .
7 Fe 4b 8 Fe 4b 3.06 .
7 Fe 4b 9 N 8d 3.56 .
7 Fe 4b 10 N 8d 3.56 .
7 Fe 4b 11 N 8d 3.56 .
7 Fe 4b 12 N 8d 3.56 .
7 Fe 4b 13 N 8d 1.87 .
7 Fe 4b 14 N 8d 1.87 .
7 Fe 4b 15 N 8d 1.87 .
7 Fe 4b 16 N 8d 1.87 .
8 Fe 4b 9 N 8d 3.56 .
8 Fe 4b 10 N 8d 3.56 .
8 Fe 4b 11 N 8d 1.87 .
8 Fe 4b 12 N 8d 1.87 .
8 Fe 4b 13 N 8d 1.87 .
8 Fe 4b 14 N 8d 1.87 .
8 Fe 4b 15 N 8d 3.56 .
8 Fe 4b 16 N 8d 3.56 .
9 N 8d 10 N 8d 3.07 .
9 N 8d 11 N 8d 3.04 .
9 N 8d 12 N 8d 3.04 .
9 N 8d 13 N 8d 5.27 .
9 N 8d 14 N 8d 4.26 .
9 N 8d 15 N 8d 3.04 .
9 N 8d 16 N 8d 3.04 .
10 N 8d 11 N 8d 3.04 .
10 N 8d 12 N 8d 3.04 .
10 N 8d 13 N 8d 4.26 .
10 N 8d 14 N 8d 5.27 .
10 N 8d 15 N 8d 3.04 .
10 N 8d 16 N 8d 3.04 .
11 N 8d 12 N 8d 3.07 .
11 N 8d 13 N 8d 3.04 .
11 N 8d 14 N 8d 3.04 .
11 N 8d 15 N 8d 5.27 .
11 N 8d 16 N 8d 4.26 .
12 N 8d 13 N 8d 3.04 .
12 N 8d 14 N 8d 3.04 .
12 N 8d 15 N 8d 4.26 .
12 N 8d 16 N 8d 5.27 .
13 N 8d 14 N 8d 3.07 .
13 N 8d 15 N 8d 3.04 .
13 N 8d 16 N 8d 3.04 .
14 N 8d 15 N 8d 3.04 .
14 N 8d 16 N 8d 3.04 .
15 N 8d 16 N 8d 3.07 .
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-1245631
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