Material:

Zr2AlFe3

ID:

MMD-2175

Explore database:

Compounds with the same formula: Zr2AlFe3 (2 entries found)
Compounds with the same elements: Zr-Al-Fe (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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Zr2AlFe3

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.0120

b (Å)

5.0120

c (Å)

12.3730

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

269.168

Density (g/cm3)

6.977

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-387.0 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: Zr2AlFe3

2 entries found

Compounds with the same elements: Zr-Al-Fe

6 entries found

Binary compounds in Zr-Al system

No entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Al-Fe system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.90 μB/cell

Averaged magnetic moment

0.61 μB/atom

Magnetic polarization, Js = μ0Ms

0.47 T (= 374.0 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 Zr 6c 0.000000 0.000000 0.121492 -0.34 . .
2 Zr 6c 0.000000 0.000000 0.878508 -0.34 . .
3 Zr 6c 0.666667 0.333333 0.454825 -0.34 . .
4 Zr 6c 0.666667 0.333333 0.211841 -0.34 . .
5 Zr 6c 0.333333 0.666667 0.788159 -0.34 . .
6 Zr 6c 0.333333 0.666667 0.545175 -0.34 . .
7 Al 3b 0.333333 0.666667 0.166667 -0.04 . .
8 Al 3b 0.000000 0.000000 0.500000 -0.04 . .
9 Al 3b 0.666667 0.333333 0.833333 -0.04 . .
10 Fe 9e 0.000000 0.500000 0.000000 1.62 . .
11 Fe 9e 0.500000 0.500000 0.000000 1.62 . .
12 Fe 9e 0.500000 0.000000 0.000000 1.62 . .
13 Fe 9e 0.666667 0.833333 0.333333 1.62 . .
14 Fe 9e 0.166667 0.833333 0.333333 1.62 . .
15 Fe 9e 0.166667 0.333333 0.333333 1.62 . .
16 Fe 9e 0.333333 0.166667 0.666667 1.62 . .
17 Fe 9e 0.833333 0.166667 0.666667 1.62 . .
18 Fe 9e 0.833333 0.666667 0.666667 1.62 . .
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 Zr 6c 2 Zr 6c 3.01 .
1 Zr 6c 3 Zr 6c 5.04 .
1 Zr 6c 4 Zr 6c 3.10 .
1 Zr 6c 5 Zr 6c 5.04 .
1 Zr 6c 6 Zr 6c 5.99 .
1 Zr 6c 7 Al 3b 2.95 .
1 Zr 6c 8 Al 3b 4.68 .
1 Zr 6c 9 Al 3b 4.59 .
1 Zr 6c 10 Fe 9e 2.92 .
1 Zr 6c 11 Fe 9e 2.92 .
1 Zr 6c 12 Fe 9e 2.92 .
1 Zr 6c 13 Fe 9e 2.99 .
1 Zr 6c 14 Fe 9e 2.99 .
1 Zr 6c 15 Fe 9e 2.99 .
1 Zr 6c 16 Fe 9e 5.81 .
1 Zr 6c 17 Fe 9e 5.81 .
1 Zr 6c 18 Fe 9e 5.81 .
2 Zr 6c 3 Zr 6c 5.99 .
2 Zr 6c 4 Zr 6c 5.04 .
2 Zr 6c 5 Zr 6c 3.10 .
2 Zr 6c 6 Zr 6c 5.04 .
2 Zr 6c 7 Al 3b 4.59 .
2 Zr 6c 8 Al 3b 4.68 .
2 Zr 6c 9 Al 3b 2.95 .
2 Zr 6c 10 Fe 9e 2.92 .
2 Zr 6c 11 Fe 9e 2.92 .
2 Zr 6c 12 Fe 9e 2.92 .
2 Zr 6c 13 Fe 9e 5.81 .
2 Zr 6c 14 Fe 9e 5.81 .
2 Zr 6c 15 Fe 9e 5.81 .
2 Zr 6c 16 Fe 9e 2.99 .
2 Zr 6c 17 Fe 9e 2.99 .
2 Zr 6c 18 Fe 9e 2.99 .
3 Zr 6c 4 Zr 6c 3.01 .
3 Zr 6c 5 Zr 6c 5.04 .
3 Zr 6c 6 Zr 6c 3.10 .
3 Zr 6c 7 Al 3b 4.59 .
3 Zr 6c 8 Al 3b 2.95 .
3 Zr 6c 9 Al 3b 4.68 .
3 Zr 6c 10 Fe 9e 5.81 .
3 Zr 6c 11 Fe 9e 5.81 .
3 Zr 6c 12 Fe 9e 5.81 .
3 Zr 6c 13 Fe 9e 2.92 .
3 Zr 6c 14 Fe 9e 2.92 .
3 Zr 6c 15 Fe 9e 2.92 .
3 Zr 6c 16 Fe 9e 2.99 .
3 Zr 6c 17 Fe 9e 2.99 .
3 Zr 6c 18 Fe 9e 2.99 .
4 Zr 6c 5 Zr 6c 5.99 .
4 Zr 6c 6 Zr 6c 5.04 .
4 Zr 6c 7 Al 3b 2.95 .
4 Zr 6c 8 Al 3b 4.59 .
4 Zr 6c 9 Al 3b 4.68 .
4 Zr 6c 10 Fe 9e 2.99 .
4 Zr 6c 11 Fe 9e 2.99 .
4 Zr 6c 12 Fe 9e 2.99 .
4 Zr 6c 13 Fe 9e 2.92 .
4 Zr 6c 14 Fe 9e 2.92 .
4 Zr 6c 15 Fe 9e 2.92 .
4 Zr 6c 16 Fe 9e 5.81 .
4 Zr 6c 17 Fe 9e 5.81 .
4 Zr 6c 18 Fe 9e 5.81 .
5 Zr 6c 6 Zr 6c 3.01 .
5 Zr 6c 7 Al 3b 4.68 .
5 Zr 6c 8 Al 3b 4.59 .
5 Zr 6c 9 Al 3b 2.95 .
5 Zr 6c 10 Fe 9e 2.99 .
5 Zr 6c 11 Fe 9e 2.99 .
5 Zr 6c 12 Fe 9e 2.99 .
5 Zr 6c 13 Fe 9e 5.81 .
5 Zr 6c 14 Fe 9e 5.81 .
5 Zr 6c 15 Fe 9e 5.81 .
5 Zr 6c 16 Fe 9e 2.92 .
5 Zr 6c 17 Fe 9e 2.92 .
5 Zr 6c 18 Fe 9e 2.92 .
6 Zr 6c 7 Al 3b 4.68 .
6 Zr 6c 8 Al 3b 2.95 .
6 Zr 6c 9 Al 3b 4.59 .
6 Zr 6c 10 Fe 9e 5.81 .
6 Zr 6c 11 Fe 9e 5.81 .
6 Zr 6c 12 Fe 9e 5.81 .
6 Zr 6c 13 Fe 9e 2.99 .
6 Zr 6c 14 Fe 9e 2.99 .
6 Zr 6c 15 Fe 9e 2.99 .
6 Zr 6c 16 Fe 9e 2.92 .
6 Zr 6c 17 Fe 9e 2.92 .
6 Zr 6c 18 Fe 9e 2.92 .
7 Al 3b 8 Al 3b 5.04 .
7 Al 3b 9 Al 3b 5.04 .
7 Al 3b 10 Fe 9e 2.52 .
7 Al 3b 11 Fe 9e 2.52 .
7 Al 3b 12 Fe 9e 2.52 .
7 Al 3b 13 Fe 9e 2.52 .
7 Al 3b 14 Fe 9e 2.52 .
7 Al 3b 15 Fe 9e 2.52 .
7 Al 3b 16 Fe 9e 6.67 .
7 Al 3b 17 Fe 9e 6.67 .
7 Al 3b 18 Fe 9e 6.67 .
8 Al 3b 9 Al 3b 5.04 .
8 Al 3b 10 Fe 9e 6.67 .
8 Al 3b 11 Fe 9e 6.67 .
8 Al 3b 12 Fe 9e 6.67 .
8 Al 3b 13 Fe 9e 2.52 .
8 Al 3b 14 Fe 9e 2.52 .
8 Al 3b 15 Fe 9e 2.52 .
8 Al 3b 16 Fe 9e 2.52 .
8 Al 3b 17 Fe 9e 2.52 .
8 Al 3b 18 Fe 9e 2.52 .
9 Al 3b 10 Fe 9e 2.52 .
9 Al 3b 11 Fe 9e 2.52 .
9 Al 3b 12 Fe 9e 2.52 .
9 Al 3b 13 Fe 9e 6.67 .
9 Al 3b 14 Fe 9e 6.67 .
9 Al 3b 15 Fe 9e 6.67 .
9 Al 3b 16 Fe 9e 2.52 .
9 Al 3b 17 Fe 9e 2.52 .
9 Al 3b 18 Fe 9e 2.52 .
10 Fe 9e 11 Fe 9e 2.51 .
10 Fe 9e 12 Fe 9e 2.51 .
10 Fe 9e 13 Fe 9e 5.04 .
10 Fe 9e 14 Fe 9e 4.37 .
10 Fe 9e 15 Fe 9e 4.37 .
10 Fe 9e 16 Fe 9e 5.04 .
10 Fe 9e 17 Fe 9e 4.37 .
10 Fe 9e 18 Fe 9e 4.37 .
11 Fe 9e 12 Fe 9e 2.51 .
11 Fe 9e 13 Fe 9e 4.37 .
11 Fe 9e 14 Fe 9e 5.04 .
11 Fe 9e 15 Fe 9e 4.37 .
11 Fe 9e 16 Fe 9e 4.37 .
11 Fe 9e 17 Fe 9e 5.04 .
11 Fe 9e 18 Fe 9e 4.37 .
12 Fe 9e 13 Fe 9e 4.37 .
12 Fe 9e 14 Fe 9e 4.37 .
12 Fe 9e 15 Fe 9e 5.04 .
12 Fe 9e 16 Fe 9e 4.37 .
12 Fe 9e 17 Fe 9e 4.37 .
12 Fe 9e 18 Fe 9e 5.04 .
13 Fe 9e 14 Fe 9e 2.51 .
13 Fe 9e 15 Fe 9e 2.51 .
13 Fe 9e 16 Fe 9e 5.04 .
13 Fe 9e 17 Fe 9e 4.37 .
13 Fe 9e 18 Fe 9e 4.37 .
14 Fe 9e 15 Fe 9e 2.51 .
14 Fe 9e 16 Fe 9e 4.37 .
14 Fe 9e 17 Fe 9e 5.04 .
14 Fe 9e 18 Fe 9e 4.37 .
15 Fe 9e 16 Fe 9e 4.37 .
15 Fe 9e 17 Fe 9e 4.37 .
15 Fe 9e 18 Fe 9e 5.04 .
16 Fe 9e 17 Fe 9e 2.51 .
16 Fe 9e 18 Fe 9e 2.51 .
17 Fe 9e 18 Fe 9e 2.51 .
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-1215552
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