Material:

Nb3AlFe8

ID:

MMD-2227

Explore database:

Compounds with the same formula: Nb3AlFe8 (1 entry found)
Compounds with the same elements: Nb-Al-Fe (3 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

trigonal

Space group number

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

Nb3AlFe8

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

4.7405

b (Å)

4.7405

c (Å)

7.8930

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

153.607

Density (g/cm3)

8.134

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-190.4 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: Nb3AlFe8

1 entry found

Compounds with the same elements: Nb-Al-Fe

3 entries found

Binary compounds in Nb-Al system

No entries found

Binary compounds in Nb-Fe system

11 entries found

Binary compounds in Al-Fe system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

9.01 μB/cell

Averaged magnetic moment

0.75 μB/atom

Magnetic polarization, Js = μ0Ms

0.68 T (= 541.1 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 Nb 1c 0.666667 0.333333 0.440265 -0.31 . .
2 Nb 1c 0.666667 0.333333 0.068389 -0.25 . .
3 Nb 1a 0.000000 0.000000 0.922899 -0.37 . .
4 Al 1a 0.000000 0.000000 0.560394 -0.05 . .
5 Fe 1b 0.333333 0.666667 0.502367 1.15 . .
6 Fe 1b 0.333333 0.666667 0.006772 0.68 . .
7 Fe 3d 0.502423 0.004846 0.747997 1.49 . .
8 Fe 3d 0.502423 0.497577 0.747997 1.49 . .
9 Fe 3d 0.995154 0.497577 0.747997 1.49 . .
10 Fe 3d 0.163518 0.327036 0.251601 1.38 . .
11 Fe 3d 0.163518 0.836482 0.251601 1.38 . .
12 Fe 3d 0.672964 0.836482 0.251601 1.38 . .
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 Nb 1c 2 Nb 1c 2.94 .
1 Nb 1c 3 Nb 1a 4.69 .
1 Nb 1c 4 Al 1a 2.90 .
1 Nb 1c 5 Fe 1b 2.78 .
1 Nb 1c 6 Fe 1b 4.38 .
1 Nb 1c 7 Fe 3d 2.78 .
1 Nb 1c 8 Fe 3d 2.78 .
1 Nb 1c 9 Fe 3d 2.78 .
1 Nb 1c 10 Fe 3d 2.80 .
1 Nb 1c 11 Fe 3d 2.80 .
1 Nb 1c 12 Fe 3d 2.80 .
2 Nb 1c 3 Nb 1a 2.97 .
2 Nb 1c 4 Al 1a 4.75 .
2 Nb 1c 5 Fe 1b 4.38 .
2 Nb 1c 6 Fe 1b 2.78 .
2 Nb 1c 7 Fe 3d 2.87 .
2 Nb 1c 8 Fe 3d 2.87 .
2 Nb 1c 9 Fe 3d 2.87 .
2 Nb 1c 10 Fe 3d 2.78 .
2 Nb 1c 11 Fe 3d 2.78 .
2 Nb 1c 12 Fe 3d 2.78 .
3 Nb 1a 4 Al 1a 2.86 .
3 Nb 1a 5 Fe 1b 4.30 .
3 Nb 1a 6 Fe 1b 2.82 .
3 Nb 1a 7 Fe 3d 2.74 .
3 Nb 1a 8 Fe 3d 2.74 .
3 Nb 1a 9 Fe 3d 2.74 .
3 Nb 1a 10 Fe 3d 2.92 .
3 Nb 1a 11 Fe 3d 2.92 .
3 Nb 1a 12 Fe 3d 2.92 .
4 Al 1a 5 Fe 1b 2.77 .
4 Al 1a 6 Fe 1b 4.46 .
4 Al 1a 7 Fe 3d 2.79 .
4 Al 1a 8 Fe 3d 2.79 .
4 Al 1a 9 Fe 3d 2.79 .
4 Al 1a 10 Fe 3d 2.78 .
4 Al 1a 11 Fe 3d 2.78 .
4 Al 1a 12 Fe 3d 2.78 .
5 Fe 1b 6 Fe 1b 3.91 .
5 Fe 1b 7 Fe 3d 2.38 .
5 Fe 1b 8 Fe 3d 2.38 .
5 Fe 1b 9 Fe 3d 2.38 .
5 Fe 1b 10 Fe 3d 2.42 .
5 Fe 1b 11 Fe 3d 2.42 .
5 Fe 1b 12 Fe 3d 2.42 .
6 Fe 1b 7 Fe 3d 2.47 .
6 Fe 1b 8 Fe 3d 2.47 .
6 Fe 1b 9 Fe 3d 2.47 .
6 Fe 1b 10 Fe 3d 2.38 .
6 Fe 1b 11 Fe 3d 2.38 .
6 Fe 1b 12 Fe 3d 2.38 .
7 Fe 3d 8 Fe 3d 2.34 .
7 Fe 3d 9 Fe 3d 2.34 .
7 Fe 3d 10 Fe 3d 4.77 .
7 Fe 3d 11 Fe 3d 4.16 .
7 Fe 3d 12 Fe 3d 4.16 .
8 Fe 3d 9 Fe 3d 2.34 .
8 Fe 3d 10 Fe 3d 4.16 .
8 Fe 3d 11 Fe 3d 4.77 .
8 Fe 3d 12 Fe 3d 4.16 .
9 Fe 3d 10 Fe 3d 4.16 .
9 Fe 3d 11 Fe 3d 4.16 .
9 Fe 3d 12 Fe 3d 4.77 .
10 Fe 3d 11 Fe 3d 2.33 .
10 Fe 3d 12 Fe 3d 2.33 .
11 Fe 3d 12 Fe 3d 2.33 .
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) = (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-1220667
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