Material:

ZrFeCo

ID:

MMD-2516

Explore database:

Compounds with the same formula: ZrFeCo (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

orthorhombic

Space group number

74

Hermann-Mauguin

Imma

Hall

-I 2b 2

Point group

mmm

Structure data:

Normalized formula

ZrFeCo

The number of formula units per unit cell

4

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)

4.8634

b (Å)

5.0430

c (Å)

6.9606

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

170.715

Density (g/cm3)

8.015

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-309.6 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: ZrFeCo

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

8.55 μB/cell

Averaged magnetic moment

0.71 μB/atom

Magnetic polarization, Js = μ0Ms

0.58 T (= 461.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.17 MJ/m3 (= 1.25 meV/cell)

Magnetic anisotropy constant, Kb-c

0.27 MJ/m3 (= 0.29 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.90 MJ/m3 (= -0.96 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

2.09

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 4e 0.500000 0.750000 0.378785 -0.31 . .
2 Zr 4e 0.000000 0.750000 0.121215 -0.31 . .
3 Zr 4e 0.000000 0.250000 0.878785 -0.31 . .
4 Zr 4e 0.500000 0.250000 0.621215 -0.31 . .
5 Fe 4c 0.750000 0.750000 0.750000 1.86 . .
6 Fe 4c 0.250000 0.750000 0.750000 1.86 . .
7 Fe 4c 0.250000 0.250000 0.250000 1.86 . .
8 Fe 4c 0.750000 0.250000 0.250000 1.86 . .
9 Co 4b 0.000000 0.000000 0.500000 0.83 . .
10 Co 4b 0.000000 0.500000 0.500000 0.83 . .
11 Co 4b 0.500000 0.500000 0.000000 0.83 . .
12 Co 4b 0.500000 0.000000 0.000000 0.83 . .
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 4e 2 Zr 4e 3.02 .
1 Zr 4e 3 Zr 4e 4.94 .
1 Zr 4e 4 Zr 4e 3.03 .
1 Zr 4e 5 Fe 4c 2.86 .
1 Zr 4e 6 Fe 4c 2.86 .
1 Zr 4e 7 Fe 4c 2.94 .
1 Zr 4e 8 Fe 4c 2.94 .
1 Zr 4e 9 Co 4b 2.87 .
1 Zr 4e 10 Co 4b 2.87 .
1 Zr 4e 11 Co 4b 2.92 .
1 Zr 4e 12 Co 4b 2.92 .
2 Zr 4e 3 Zr 4e 3.03 .
2 Zr 4e 4 Zr 4e 4.94 .
2 Zr 4e 5 Fe 4c 2.86 .
2 Zr 4e 6 Fe 4c 2.86 .
2 Zr 4e 7 Fe 4c 2.94 .
2 Zr 4e 8 Fe 4c 2.94 .
2 Zr 4e 9 Co 4b 2.92 .
2 Zr 4e 10 Co 4b 2.92 .
2 Zr 4e 11 Co 4b 2.87 .
2 Zr 4e 12 Co 4b 2.87 .
3 Zr 4e 4 Zr 4e 3.02 .
3 Zr 4e 5 Fe 4c 2.94 .
3 Zr 4e 6 Fe 4c 2.94 .
3 Zr 4e 7 Fe 4c 2.86 .
3 Zr 4e 8 Fe 4c 2.86 .
3 Zr 4e 9 Co 4b 2.92 .
3 Zr 4e 10 Co 4b 2.92 .
3 Zr 4e 11 Co 4b 2.87 .
3 Zr 4e 12 Co 4b 2.87 .
4 Zr 4e 5 Fe 4c 2.94 .
4 Zr 4e 6 Fe 4c 2.94 .
4 Zr 4e 7 Fe 4c 2.86 .
4 Zr 4e 8 Fe 4c 2.86 .
4 Zr 4e 9 Co 4b 2.87 .
4 Zr 4e 10 Co 4b 2.87 .
4 Zr 4e 11 Co 4b 2.92 .
4 Zr 4e 12 Co 4b 2.92 .
5 Fe 4c 6 Fe 4c 2.43 .
5 Fe 4c 7 Fe 4c 4.94 .
5 Fe 4c 8 Fe 4c 4.30 .
5 Fe 4c 9 Co 4b 2.47 .
5 Fe 4c 10 Co 4b 2.47 .
5 Fe 4c 11 Co 4b 2.47 .
5 Fe 4c 12 Co 4b 2.47 .
6 Fe 4c 7 Fe 4c 4.30 .
6 Fe 4c 8 Fe 4c 4.94 .
6 Fe 4c 9 Co 4b 2.47 .
6 Fe 4c 10 Co 4b 2.47 .
6 Fe 4c 11 Co 4b 2.47 .
6 Fe 4c 12 Co 4b 2.47 .
7 Fe 4c 8 Fe 4c 2.43 .
7 Fe 4c 9 Co 4b 2.47 .
7 Fe 4c 10 Co 4b 2.47 .
7 Fe 4c 11 Co 4b 2.47 .
7 Fe 4c 12 Co 4b 2.47 .
8 Fe 4c 9 Co 4b 2.47 .
8 Fe 4c 10 Co 4b 2.47 .
8 Fe 4c 11 Co 4b 2.47 .
8 Fe 4c 12 Co 4b 2.47 .
9 Co 4b 10 Co 4b 2.52 .
9 Co 4b 11 Co 4b 4.94 .
9 Co 4b 12 Co 4b 4.25 .
10 Co 4b 11 Co 4b 4.25 .
10 Co 4b 12 Co 4b 4.94 .
11 Co 4b 12 Co 4b 2.52 .
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) = (12, 12, 10) 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-1215271
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