Material:

ZrNiAs

ID:

MMD-3191

Explore database:

Compounds with the same formula: ZrNiAs (1 entry found)
Compounds with the same elements: Zr-Ni-As (4 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

ZrNiAs

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)

6.4959

b (Å)

3.9017

c (Å)

7.3373

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

185.965

Density (g/cm3)

8.031

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-888.6 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: ZrNiAs

1 entry found

Compounds with the same elements: Zr-Ni-As

4 entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Zr-As system

No entries found

Binary compounds in Ni-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 4c 0.250000 0.487176 0.188734 -0.00 . .
2 Zr 4c 0.750000 0.512824 0.811266 -0.00 . .
3 Zr 4c 0.750000 0.012824 0.688734 -0.00 . .
4 Zr 4c 0.250000 0.987176 0.311266 -0.00 . .
5 Ni 4c 0.250000 0.834353 0.925242 0.00 . .
6 Ni 4c 0.750000 0.165647 0.074758 0.00 . .
7 Ni 4c 0.750000 0.665647 0.425242 0.00 . .
8 Ni 4c 0.250000 0.334353 0.574758 0.00 . .
9 As 4c 0.250000 0.716967 0.604450 0.00 . .
10 As 4c 0.750000 0.283033 0.395550 0.00 . .
11 As 4c 0.750000 0.783033 0.104450 0.00 . .
12 As 4c 0.250000 0.216967 0.895550 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 4c 2 Zr 4c 4.27 .
1 Zr 4c 3 Zr 4c 5.24 .
1 Zr 4c 4 Zr 4c 2.15 .
1 Zr 4c 5 Ni 4c 2.36 .
1 Zr 4c 6 Ni 4c 3.58 .
1 Zr 4c 7 Ni 4c 3.75 .
1 Zr 4c 8 Ni 4c 2.89 .
1 Zr 4c 9 As 4c 3.18 .
1 Zr 4c 10 As 4c 3.67 .
1 Zr 4c 11 As 4c 3.50 .
1 Zr 4c 12 As 4c 2.40 .
2 Zr 4c 3 Zr 4c 2.15 .
2 Zr 4c 4 Zr 4c 5.24 .
2 Zr 4c 5 Ni 4c 3.58 .
2 Zr 4c 6 Ni 4c 2.36 .
2 Zr 4c 7 Ni 4c 2.89 .
2 Zr 4c 8 Ni 4c 3.75 .
2 Zr 4c 9 As 4c 3.67 .
2 Zr 4c 10 As 4c 3.18 .
2 Zr 4c 11 As 4c 2.40 .
2 Zr 4c 12 As 4c 3.50 .
3 Zr 4c 4 Zr 4c 4.27 .
3 Zr 4c 5 Ni 4c 3.75 .
3 Zr 4c 6 Ni 4c 2.89 .
3 Zr 4c 7 Ni 4c 2.36 .
3 Zr 4c 8 Ni 4c 3.58 .
3 Zr 4c 9 As 4c 3.50 .
3 Zr 4c 10 As 4c 2.40 .
3 Zr 4c 11 As 4c 3.18 .
3 Zr 4c 12 As 4c 3.67 .
4 Zr 4c 5 Ni 4c 2.89 .
4 Zr 4c 6 Ni 4c 3.75 .
4 Zr 4c 7 Ni 4c 3.58 .
4 Zr 4c 8 Ni 4c 2.36 .
4 Zr 4c 9 As 4c 2.40 .
4 Zr 4c 10 As 4c 3.50 .
4 Zr 4c 11 As 4c 3.67 .
4 Zr 4c 12 As 4c 3.18 .
5 Ni 4c 6 Ni 4c 3.66 .
5 Ni 4c 7 Ni 4c 4.94 .
5 Ni 4c 8 Ni 4c 3.23 .
5 Ni 4c 9 As 4c 2.40 .
5 Ni 4c 10 As 4c 5.05 .
5 Ni 4c 11 As 4c 3.51 .
5 Ni 4c 12 As 4c 1.51 .
6 Ni 4c 7 Ni 4c 3.23 .
6 Ni 4c 8 Ni 4c 4.94 .
6 Ni 4c 9 As 4c 5.05 .
6 Ni 4c 10 As 4c 2.40 .
6 Ni 4c 11 As 4c 1.51 .
6 Ni 4c 12 As 4c 3.51 .
7 Ni 4c 8 Ni 4c 3.66 .
7 Ni 4c 9 As 4c 3.51 .
7 Ni 4c 10 As 4c 1.51 .
7 Ni 4c 11 As 4c 2.40 .
7 Ni 4c 12 As 4c 5.05 .
8 Ni 4c 9 As 4c 1.51 .
8 Ni 4c 10 As 4c 3.51 .
8 Ni 4c 11 As 4c 5.05 .
8 Ni 4c 12 As 4c 2.40 .
9 As 4c 10 As 4c 3.97 .
9 As 4c 11 As 4c 4.91 .
9 As 4c 12 As 4c 2.89 .
10 As 4c 11 As 4c 2.89 .
10 As 4c 12 As 4c 4.91 .
11 As 4c 12 As 4c 3.97 .
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-1207428
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