Material:

Zr6CoAs2

ID:

MMD-1979

Explore database:

Compounds with the same formula: Zr6CoAs2 (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

hexagonal

Space group number

189

Hermann-Mauguin

P-62m

Hall

P -6 -2

Point group

-6m2

Structure data:

Normalized formula

Zr6CoAs2

The number of formula units per unit cell

1

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

7.5424

b (Å)

7.5424

c (Å)

3.5808

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

176.413

Density (g/cm3)

7.117

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-743.4 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: Zr6CoAs2

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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 3f 0.247175 0.000000 0.000000 -0.00 . .
2 Zr 3f 0.752825 0.752825 0.000000 -0.00 . .
3 Zr 3f 0.000000 0.247175 0.000000 -0.00 . .
4 Zr 3g 0.000000 0.586456 0.500000 -0.00 . .
5 Zr 3g 0.413544 0.413544 0.500000 -0.00 . .
6 Zr 3g 0.586456 0.000000 0.500000 -0.00 . .
7 Co 1b 0.000000 0.000000 0.500000 -0.00 . .
8 As 2c 0.333333 0.666667 0.000000 0.00 . .
9 As 2c 0.666667 0.333333 0.000000 0.00 . .
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 3f 2 Zr 3f 3.23 .
1 Zr 3f 3 Zr 3f 3.23 .
1 Zr 3f 4 Zr 3g 3.26 .
1 Zr 3f 5 Zr 3g 3.26 .
1 Zr 3f 6 Zr 3g 3.12 .
1 Zr 3f 7 Co 1b 2.58 .
1 Zr 3f 8 As 2c 2.89 .
1 Zr 3f 9 As 2c 2.89 .
2 Zr 3f 3 Zr 3f 3.23 .
2 Zr 3f 4 Zr 3g 3.26 .
2 Zr 3f 5 Zr 3g 3.12 .
2 Zr 3f 6 Zr 3g 3.26 .
2 Zr 3f 7 Co 1b 2.58 .
2 Zr 3f 8 As 2c 2.89 .
2 Zr 3f 9 As 2c 2.89 .
3 Zr 3f 4 Zr 3g 3.12 .
3 Zr 3f 5 Zr 3g 3.26 .
3 Zr 3f 6 Zr 3g 3.26 .
3 Zr 3f 7 Co 1b 2.58 .
3 Zr 3f 8 As 2c 2.89 .
3 Zr 3f 9 As 2c 2.89 .
4 Zr 3g 5 Zr 3g 3.94 .
4 Zr 3g 6 Zr 3g 3.94 .
4 Zr 3g 7 Co 1b 3.12 .
4 Zr 3g 8 As 2c 2.89 .
4 Zr 3g 9 As 2c 2.89 .
5 Zr 3g 6 Zr 3g 3.94 .
5 Zr 3g 7 Co 1b 3.12 .
5 Zr 3g 8 As 2c 2.89 .
5 Zr 3g 9 As 2c 2.89 .
6 Zr 3g 7 Co 1b 3.12 .
6 Zr 3g 8 As 2c 2.89 .
6 Zr 3g 9 As 2c 2.89 .
7 Co 1b 8 As 2c 4.71 .
7 Co 1b 9 As 2c 4.71 .
8 As 2c 9 As 2c 4.35 .
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-29135
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