Material:

Zr2NiAs2

ID:

MMD-3500

Explore database:

Compounds with the same formula: Zr2NiAs2 (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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Zr2NiAs2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.9498

b (Å)

3.9498

c (Å)

13.1645

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

177.864

Density (g/cm3)

7.300

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1017.6 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: Zr2NiAs2

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 4f 0.666667 0.333333 0.388524 -0.00 . .
2 Zr 4f 0.333333 0.666667 0.888524 -0.00 . .
3 Zr 4f 0.333333 0.666667 0.611476 -0.00 . .
4 Zr 4f 0.666667 0.333333 0.111476 -0.00 . .
5 Ni 2b 0.000000 0.000000 0.750000 0.00 . .
6 Ni 2b 0.000000 0.000000 0.250000 0.00 . .
7 As 2c 0.333333 0.666667 0.250000 0.00 . .
8 As 2c 0.000000 0.000000 0.000000 -0.00 . .
9 As 2a 0.000000 0.000000 0.500000 -0.00 . .
10 As 2a 0.666667 0.333333 0.750000 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 4f 2 Zr 4f 6.97 .
1 Zr 4f 3 Zr 4f 3.72 .
1 Zr 4f 4 Zr 4f 3.65 .
1 Zr 4f 5 Ni 2b 5.28 .
1 Zr 4f 6 Ni 2b 2.92 .
1 Zr 4f 7 As 2c 2.92 .
1 Zr 4f 8 As 2c 5.60 .
1 Zr 4f 9 As 2a 2.71 .
1 Zr 4f 10 As 2a 4.76 .
2 Zr 4f 3 Zr 4f 3.65 .
2 Zr 4f 4 Zr 4f 3.72 .
2 Zr 4f 5 Ni 2b 2.92 .
2 Zr 4f 6 Ni 2b 5.28 .
2 Zr 4f 7 As 2c 4.76 .
2 Zr 4f 8 As 2c 2.71 .
2 Zr 4f 9 As 2a 5.60 .
2 Zr 4f 10 As 2a 2.92 .
3 Zr 4f 4 Zr 4f 6.97 .
3 Zr 4f 5 Ni 2b 2.92 .
3 Zr 4f 6 Ni 2b 5.28 .
3 Zr 4f 7 As 2c 4.76 .
3 Zr 4f 8 As 2c 5.60 .
3 Zr 4f 9 As 2a 2.71 .
3 Zr 4f 10 As 2a 2.92 .
4 Zr 4f 5 Ni 2b 5.28 .
4 Zr 4f 6 Ni 2b 2.92 .
4 Zr 4f 7 As 2c 2.92 .
4 Zr 4f 8 As 2c 2.71 .
4 Zr 4f 9 As 2a 5.60 .
4 Zr 4f 10 As 2a 4.76 .
5 Ni 2b 6 Ni 2b 6.58 .
5 Ni 2b 7 As 2c 6.97 .
5 Ni 2b 8 As 2c 3.29 .
5 Ni 2b 9 As 2a 3.29 .
5 Ni 2b 10 As 2a 2.28 .
6 Ni 2b 7 As 2c 2.28 .
6 Ni 2b 8 As 2c 3.29 .
6 Ni 2b 9 As 2a 3.29 .
6 Ni 2b 10 As 2a 6.97 .
7 As 2c 8 As 2c 4.00 .
7 As 2c 9 As 2a 4.00 .
7 As 2c 10 As 2a 6.97 .
8 As 2c 9 As 2a 6.58 .
8 As 2c 10 As 2a 4.00 .
9 As 2a 10 As 2a 4.00 .
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-8786
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