Material:

Zr2FeCo3

ID:

MMD-2526

Explore database:

Compounds with the same formula: Zr2FeCo3 (1 entry found)
Compounds with the same elements: Zr-Fe-Co (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

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Zr2FeCo3

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)

5.0032

b (Å)

5.0032

c (Å)

11.8333

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

256.531

Density (g/cm3)

8.061

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-321.6 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: Zr2FeCo3

1 entry found

Compounds with the same elements: Zr-Fe-Co

3 entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Fe-Co system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

9.54 μB/cell

Averaged magnetic moment

0.53 μB/atom

Magnetic polarization, Js = μ0Ms

0.43 T (= 342.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.35 MJ/m3 (= -2.16 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

3.00

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 6c 0.666667 0.333333 0.959931 -0.24 . .
2 Zr 6c 0.666667 0.333333 0.706736 -0.24 . .
3 Zr 6c 0.333333 0.666667 0.293264 -0.24 . .
4 Zr 6c 0.333333 0.666667 0.040069 -0.24 . .
5 Zr 6c 0.000000 0.000000 0.626598 -0.24 . .
6 Zr 6c 0.000000 0.000000 0.373402 -0.24 . .
7 Fe 3a 0.666667 0.333333 0.333333 2.01 . .
8 Fe 3a 0.333333 0.666667 0.666667 2.01 . .
9 Fe 3a 0.000000 0.000000 0.000000 2.01 . .
10 Co 9d 0.333333 0.166667 0.166667 0.69 . .
11 Co 9d 0.833333 0.166667 0.166667 0.69 . .
12 Co 9d 0.833333 0.666667 0.166667 0.69 . .
13 Co 9d 0.000000 0.500000 0.500000 0.69 . .
14 Co 9d 0.500000 0.500000 0.500000 0.69 . .
15 Co 9d 0.500000 0.000000 0.500000 0.69 . .
16 Co 9d 0.666667 0.833333 0.833333 0.69 . .
17 Co 9d 0.166667 0.833333 0.833333 0.69 . .
18 Co 9d 0.166667 0.333333 0.833333 0.69 . .
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 3.00 .
1 Zr 6c 3 Zr 6c 4.89 .
1 Zr 6c 4 Zr 6c 3.04 .
1 Zr 6c 5 Zr 6c 4.89 .
1 Zr 6c 6 Zr 6c 5.68 .
1 Zr 6c 7 Fe 3a 4.42 .
1 Zr 6c 8 Fe 3a 4.52 .
1 Zr 6c 9 Fe 3a 2.93 .
1 Zr 6c 10 Co 9d 2.84 .
1 Zr 6c 11 Co 9d 2.84 .
1 Zr 6c 12 Co 9d 2.84 .
1 Zr 6c 13 Co 9d 5.63 .
1 Zr 6c 14 Co 9d 5.63 .
1 Zr 6c 15 Co 9d 5.63 .
1 Zr 6c 16 Co 9d 2.92 .
1 Zr 6c 17 Co 9d 2.92 .
1 Zr 6c 18 Co 9d 2.92 .
2 Zr 6c 3 Zr 6c 5.68 .
2 Zr 6c 4 Zr 6c 4.89 .
2 Zr 6c 5 Zr 6c 3.04 .
2 Zr 6c 6 Zr 6c 4.89 .
2 Zr 6c 7 Fe 3a 4.42 .
2 Zr 6c 8 Fe 3a 2.93 .
2 Zr 6c 9 Fe 3a 4.52 .
2 Zr 6c 10 Co 9d 5.63 .
2 Zr 6c 11 Co 9d 5.63 .
2 Zr 6c 12 Co 9d 5.63 .
2 Zr 6c 13 Co 9d 2.84 .
2 Zr 6c 14 Co 9d 2.84 .
2 Zr 6c 15 Co 9d 2.84 .
2 Zr 6c 16 Co 9d 2.92 .
2 Zr 6c 17 Co 9d 2.92 .
2 Zr 6c 18 Co 9d 2.92 .
3 Zr 6c 4 Zr 6c 3.00 .
3 Zr 6c 5 Zr 6c 4.89 .
3 Zr 6c 6 Zr 6c 3.04 .
3 Zr 6c 7 Fe 3a 2.93 .
3 Zr 6c 8 Fe 3a 4.42 .
3 Zr 6c 9 Fe 3a 4.52 .
3 Zr 6c 10 Co 9d 2.92 .
3 Zr 6c 11 Co 9d 2.92 .
3 Zr 6c 12 Co 9d 2.92 .
3 Zr 6c 13 Co 9d 2.84 .
3 Zr 6c 14 Co 9d 2.84 .
3 Zr 6c 15 Co 9d 2.84 .
3 Zr 6c 16 Co 9d 5.63 .
3 Zr 6c 17 Co 9d 5.63 .
3 Zr 6c 18 Co 9d 5.63 .
4 Zr 6c 5 Zr 6c 5.68 .
4 Zr 6c 6 Zr 6c 4.89 .
4 Zr 6c 7 Fe 3a 4.52 .
4 Zr 6c 8 Fe 3a 4.42 .
4 Zr 6c 9 Fe 3a 2.93 .
4 Zr 6c 10 Co 9d 2.92 .
4 Zr 6c 11 Co 9d 2.92 .
4 Zr 6c 12 Co 9d 2.92 .
4 Zr 6c 13 Co 9d 5.63 .
4 Zr 6c 14 Co 9d 5.63 .
4 Zr 6c 15 Co 9d 5.63 .
4 Zr 6c 16 Co 9d 2.84 .
4 Zr 6c 17 Co 9d 2.84 .
4 Zr 6c 18 Co 9d 2.84 .
5 Zr 6c 6 Zr 6c 3.00 .
5 Zr 6c 7 Fe 3a 4.52 .
5 Zr 6c 8 Fe 3a 2.93 .
5 Zr 6c 9 Fe 3a 4.42 .
5 Zr 6c 10 Co 9d 5.63 .
5 Zr 6c 11 Co 9d 5.63 .
5 Zr 6c 12 Co 9d 5.63 .
5 Zr 6c 13 Co 9d 2.92 .
5 Zr 6c 14 Co 9d 2.92 .
5 Zr 6c 15 Co 9d 2.92 .
5 Zr 6c 16 Co 9d 2.84 .
5 Zr 6c 17 Co 9d 2.84 .
5 Zr 6c 18 Co 9d 2.84 .
6 Zr 6c 7 Fe 3a 2.93 .
6 Zr 6c 8 Fe 3a 4.52 .
6 Zr 6c 9 Fe 3a 4.42 .
6 Zr 6c 10 Co 9d 2.84 .
6 Zr 6c 11 Co 9d 2.84 .
6 Zr 6c 12 Co 9d 2.84 .
6 Zr 6c 13 Co 9d 2.92 .
6 Zr 6c 14 Co 9d 2.92 .
6 Zr 6c 15 Co 9d 2.92 .
6 Zr 6c 16 Co 9d 5.63 .
6 Zr 6c 17 Co 9d 5.63 .
6 Zr 6c 18 Co 9d 5.63 .
7 Fe 3a 8 Fe 3a 4.89 .
7 Fe 3a 9 Fe 3a 4.89 .
7 Fe 3a 10 Co 9d 2.44 .
7 Fe 3a 11 Co 9d 2.44 .
7 Fe 3a 12 Co 9d 2.44 .
7 Fe 3a 13 Co 9d 2.44 .
7 Fe 3a 14 Co 9d 2.44 .
7 Fe 3a 15 Co 9d 2.44 .
7 Fe 3a 16 Co 9d 6.42 .
7 Fe 3a 17 Co 9d 6.42 .
7 Fe 3a 18 Co 9d 6.42 .
8 Fe 3a 9 Fe 3a 4.89 .
8 Fe 3a 10 Co 9d 6.42 .
8 Fe 3a 11 Co 9d 6.42 .
8 Fe 3a 12 Co 9d 6.42 .
8 Fe 3a 13 Co 9d 2.44 .
8 Fe 3a 14 Co 9d 2.44 .
8 Fe 3a 15 Co 9d 2.44 .
8 Fe 3a 16 Co 9d 2.44 .
8 Fe 3a 17 Co 9d 2.44 .
8 Fe 3a 18 Co 9d 2.44 .
9 Fe 3a 10 Co 9d 2.44 .
9 Fe 3a 11 Co 9d 2.44 .
9 Fe 3a 12 Co 9d 2.44 .
9 Fe 3a 13 Co 9d 6.42 .
9 Fe 3a 14 Co 9d 6.42 .
9 Fe 3a 15 Co 9d 6.42 .
9 Fe 3a 16 Co 9d 2.44 .
9 Fe 3a 17 Co 9d 2.44 .
9 Fe 3a 18 Co 9d 2.44 .
10 Co 9d 11 Co 9d 2.50 .
10 Co 9d 12 Co 9d 2.50 .
10 Co 9d 13 Co 9d 4.89 .
10 Co 9d 14 Co 9d 4.20 .
10 Co 9d 15 Co 9d 4.20 .
10 Co 9d 16 Co 9d 4.89 .
10 Co 9d 17 Co 9d 4.20 .
10 Co 9d 18 Co 9d 4.20 .
11 Co 9d 12 Co 9d 2.50 .
11 Co 9d 13 Co 9d 4.20 .
11 Co 9d 14 Co 9d 4.89 .
11 Co 9d 15 Co 9d 4.20 .
11 Co 9d 16 Co 9d 4.20 .
11 Co 9d 17 Co 9d 4.89 .
11 Co 9d 18 Co 9d 4.20 .
12 Co 9d 13 Co 9d 4.20 .
12 Co 9d 14 Co 9d 4.20 .
12 Co 9d 15 Co 9d 4.89 .
12 Co 9d 16 Co 9d 4.20 .
12 Co 9d 17 Co 9d 4.20 .
12 Co 9d 18 Co 9d 4.89 .
13 Co 9d 14 Co 9d 2.50 .
13 Co 9d 15 Co 9d 2.50 .
13 Co 9d 16 Co 9d 4.89 .
13 Co 9d 17 Co 9d 4.20 .
13 Co 9d 18 Co 9d 4.20 .
14 Co 9d 15 Co 9d 2.50 .
14 Co 9d 16 Co 9d 4.20 .
14 Co 9d 17 Co 9d 4.89 .
14 Co 9d 18 Co 9d 4.20 .
15 Co 9d 16 Co 9d 4.20 .
15 Co 9d 17 Co 9d 4.20 .
15 Co 9d 18 Co 9d 4.89 .
16 Co 9d 17 Co 9d 2.50 .
16 Co 9d 18 Co 9d 2.50 .
17 Co 9d 18 Co 9d 2.50 .
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) = (14, 14, 6) 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-1215554
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