Material:

ZrCoAs

ID:

MMD-2049

Explore database:

Compounds with the same formula: ZrCoAs (1 entry found)
Compounds with the same elements: Zr-Co-As (2 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

cubic

Space group number

216

Hermann-Mauguin

F-43m

Hall

F -4 2 3

Point group

-43m

Structure data:

Normalized formula

ZrCoAs

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)

6.1965

b (Å)

6.1965

c (Å)

6.1965

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

237.919

Density (g/cm3)

6.284

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-32.1 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: ZrCoAs

1 entry found

Compounds with the same elements: Zr-Co-As

2 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-As system

No entries found

Binary compounds in Co-As system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.92 μB/cell

Averaged magnetic moment

0.41 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Kd-a

0.27 MJ/m3 (= 0.40 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

2.49

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 4c 0.250000 0.750000 0.750000 -0.13 . .
2 Zr 4c 0.250000 0.250000 0.250000 -0.13 . .
3 Zr 4c 0.750000 0.750000 0.250000 -0.13 . .
4 Zr 4c 0.750000 0.250000 0.750000 -0.13 . .
5 Co 4b 0.500000 0.000000 0.000000 1.37 . .
6 Co 4b 0.500000 0.500000 0.500000 1.37 . .
7 Co 4b 0.000000 0.000000 0.500000 1.37 . .
8 Co 4b 0.000000 0.500000 0.000000 1.37 . .
9 As 4a 0.000000 0.000000 0.000000 0.07 . .
10 As 4a 0.000000 0.500000 0.500000 0.07 . .
11 As 4a 0.500000 0.000000 0.500000 0.07 . .
12 As 4a 0.500000 0.500000 0.000000 0.07 . .
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 4c 2 Zr 4c 4.38 .
1 Zr 4c 3 Zr 4c 4.38 .
1 Zr 4c 4 Zr 4c 4.38 .
1 Zr 4c 5 Co 4b 2.68 .
1 Zr 4c 6 Co 4b 2.68 .
1 Zr 4c 7 Co 4b 2.68 .
1 Zr 4c 8 Co 4b 2.68 .
1 Zr 4c 9 As 4a 2.68 .
1 Zr 4c 10 As 4a 2.68 .
1 Zr 4c 11 As 4a 2.68 .
1 Zr 4c 12 As 4a 2.68 .
2 Zr 4c 3 Zr 4c 4.38 .
2 Zr 4c 4 Zr 4c 4.38 .
2 Zr 4c 5 Co 4b 2.68 .
2 Zr 4c 6 Co 4b 2.68 .
2 Zr 4c 7 Co 4b 2.68 .
2 Zr 4c 8 Co 4b 2.68 .
2 Zr 4c 9 As 4a 2.68 .
2 Zr 4c 10 As 4a 2.68 .
2 Zr 4c 11 As 4a 2.68 .
2 Zr 4c 12 As 4a 2.68 .
3 Zr 4c 4 Zr 4c 4.38 .
3 Zr 4c 5 Co 4b 2.68 .
3 Zr 4c 6 Co 4b 2.68 .
3 Zr 4c 7 Co 4b 2.68 .
3 Zr 4c 8 Co 4b 2.68 .
3 Zr 4c 9 As 4a 2.68 .
3 Zr 4c 10 As 4a 2.68 .
3 Zr 4c 11 As 4a 2.68 .
3 Zr 4c 12 As 4a 2.68 .
4 Zr 4c 5 Co 4b 2.68 .
4 Zr 4c 6 Co 4b 2.68 .
4 Zr 4c 7 Co 4b 2.68 .
4 Zr 4c 8 Co 4b 2.68 .
4 Zr 4c 9 As 4a 2.68 .
4 Zr 4c 10 As 4a 2.68 .
4 Zr 4c 11 As 4a 2.68 .
4 Zr 4c 12 As 4a 2.68 .
5 Co 4b 6 Co 4b 4.38 .
5 Co 4b 7 Co 4b 4.38 .
5 Co 4b 8 Co 4b 4.38 .
5 Co 4b 9 As 4a 3.10 .
5 Co 4b 10 As 4a 5.37 .
5 Co 4b 11 As 4a 3.10 .
5 Co 4b 12 As 4a 3.10 .
6 Co 4b 7 Co 4b 4.38 .
6 Co 4b 8 Co 4b 4.38 .
6 Co 4b 9 As 4a 5.37 .
6 Co 4b 10 As 4a 3.10 .
6 Co 4b 11 As 4a 3.10 .
6 Co 4b 12 As 4a 3.10 .
7 Co 4b 8 Co 4b 4.38 .
7 Co 4b 9 As 4a 3.10 .
7 Co 4b 10 As 4a 3.10 .
7 Co 4b 11 As 4a 3.10 .
7 Co 4b 12 As 4a 5.37 .
8 Co 4b 9 As 4a 3.10 .
8 Co 4b 10 As 4a 3.10 .
8 Co 4b 11 As 4a 5.37 .
8 Co 4b 12 As 4a 3.10 .
9 As 4a 10 As 4a 4.38 .
9 As 4a 11 As 4a 4.38 .
9 As 4a 12 As 4a 4.38 .
10 As 4a 11 As 4a 4.38 .
10 As 4a 12 As 4a 4.38 .
11 As 4a 12 As 4a 4.38 .
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) = (10, 10, 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-961689
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