Material:

Zr2AlFe3

ID:

MMD-2176

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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Zr2AlFe3

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.0545

b (Å)

5.0545

c (Å)

8.1562

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

180.458

Density (g/cm3)

6.938

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-402.9 meV/atom

Formation energy above hull

0 meV, (stable)

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

6.96 μB/cell

Averaged magnetic moment

0.58 μB/atom

Magnetic polarization, Js = μ0Ms

0.45 T (= 358.1 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 Zr 4f 0.333333 0.666667 0.935457 -0.36 . .
2 Zr 4f 0.666667 0.333333 0.064543 -0.36 . .
3 Zr 4f 0.666667 0.333333 0.435457 -0.36 . .
4 Zr 4f 0.333333 0.666667 0.564543 -0.36 . .
5 Al 2a 0.000000 0.000000 0.000000 -0.05 . .
6 Al 2a 0.000000 0.000000 0.500000 -0.05 . .
7 Fe 6h 0.827492 0.172508 0.750000 1.60 . .
8 Fe 6h 0.827492 0.654984 0.750000 1.60 . .
9 Fe 6h 0.345016 0.172508 0.750000 1.60 . .
10 Fe 6h 0.172508 0.827492 0.250000 1.60 . .
11 Fe 6h 0.172508 0.345016 0.250000 1.60 . .
12 Fe 6h 0.654984 0.827492 0.250000 1.60 . .
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 4f 2 Zr 4f 3.10 .
1 Zr 4f 3 Zr 4f 5.01 .
1 Zr 4f 4 Zr 4f 3.03 .
1 Zr 4f 5 Al 2a 2.97 .
1 Zr 4f 6 Al 2a 4.60 .
1 Zr 4f 7 Fe 6h 2.95 .
1 Zr 4f 8 Fe 6h 2.95 .
1 Zr 4f 9 Fe 6h 2.95 .
1 Zr 4f 10 Fe 6h 2.93 .
1 Zr 4f 11 Fe 6h 2.93 .
1 Zr 4f 12 Fe 6h 2.93 .
2 Zr 4f 3 Zr 4f 3.03 .
2 Zr 4f 4 Zr 4f 5.01 .
2 Zr 4f 5 Al 2a 2.97 .
2 Zr 4f 6 Al 2a 4.60 .
2 Zr 4f 7 Fe 6h 2.93 .
2 Zr 4f 8 Fe 6h 2.93 .
2 Zr 4f 9 Fe 6h 2.93 .
2 Zr 4f 10 Fe 6h 2.95 .
2 Zr 4f 11 Fe 6h 2.95 .
2 Zr 4f 12 Fe 6h 2.95 .
3 Zr 4f 4 Zr 4f 3.10 .
3 Zr 4f 5 Al 2a 4.60 .
3 Zr 4f 6 Al 2a 2.97 .
3 Zr 4f 7 Fe 6h 2.93 .
3 Zr 4f 8 Fe 6h 2.93 .
3 Zr 4f 9 Fe 6h 2.93 .
3 Zr 4f 10 Fe 6h 2.95 .
3 Zr 4f 11 Fe 6h 2.95 .
3 Zr 4f 12 Fe 6h 2.95 .
4 Zr 4f 5 Al 2a 4.60 .
4 Zr 4f 6 Al 2a 2.97 .
4 Zr 4f 7 Fe 6h 2.95 .
4 Zr 4f 8 Fe 6h 2.95 .
4 Zr 4f 9 Fe 6h 2.95 .
4 Zr 4f 10 Fe 6h 2.93 .
4 Zr 4f 11 Fe 6h 2.93 .
4 Zr 4f 12 Fe 6h 2.93 .
5 Al 2a 6 Al 2a 4.08 .
5 Al 2a 7 Fe 6h 2.54 .
5 Al 2a 8 Fe 6h 2.54 .
5 Al 2a 9 Fe 6h 2.54 .
5 Al 2a 10 Fe 6h 2.54 .
5 Al 2a 11 Fe 6h 2.54 .
5 Al 2a 12 Fe 6h 2.54 .
6 Al 2a 7 Fe 6h 2.54 .
6 Al 2a 8 Fe 6h 2.54 .
6 Al 2a 9 Fe 6h 2.54 .
6 Al 2a 10 Fe 6h 2.54 .
6 Al 2a 11 Fe 6h 2.54 .
6 Al 2a 12 Fe 6h 2.54 .
7 Fe 6h 8 Fe 6h 2.44 .
7 Fe 6h 9 Fe 6h 2.44 .
7 Fe 6h 10 Fe 6h 4.99 .
7 Fe 6h 11 Fe 6h 4.35 .
7 Fe 6h 12 Fe 6h 4.35 .
8 Fe 6h 9 Fe 6h 2.44 .
8 Fe 6h 10 Fe 6h 4.35 .
8 Fe 6h 11 Fe 6h 4.99 .
8 Fe 6h 12 Fe 6h 4.35 .
9 Fe 6h 10 Fe 6h 4.35 .
9 Fe 6h 11 Fe 6h 4.35 .
9 Fe 6h 12 Fe 6h 4.99 .
10 Fe 6h 11 Fe 6h 2.44 .
10 Fe 6h 12 Fe 6h 2.44 .
11 Fe 6h 12 Fe 6h 2.44 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1215595
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: