Material:

Zr(Ni2As)2

ID:

MMD-3139

Explore database:

Compounds with the same formula: Zr(Ni2As)2 (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

tetragonal

Space group number

136

Hermann-Mauguin

P4_2/mnm

Hall

-P 4n 2n

Point group

4/mmm

Structure data:

Normalized formula

Zr(Ni2As)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

7.0832

b (Å)

7.0832

c (Å)

3.7551

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.396

Density (g/cm3)

8.388

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-532.2 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: Zr(Ni2As)2

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 2b 0.500000 0.500000 0.000000 -0.00 . .
2 Zr 2b 0.000000 0.000000 0.500000 -0.00 . .
3 Ni 8i 0.590199 0.154575 0.500000 0.00 . .
4 Ni 8i 0.409801 0.845425 0.500000 0.00 . .
5 Ni 8i 0.090199 0.345425 0.000000 0.00 . .
6 Ni 8i 0.909801 0.654575 0.000000 0.00 . .
7 Ni 8i 0.154575 0.590199 0.500000 0.00 . .
8 Ni 8i 0.845425 0.409801 0.500000 0.00 . .
9 Ni 8i 0.345425 0.090199 0.000000 0.00 . .
10 Ni 8i 0.654575 0.909801 0.000000 0.00 . .
11 As 4g 0.716963 0.716963 0.500000 0.00 . .
12 As 4g 0.283037 0.283037 0.500000 0.00 . .
13 As 4g 0.216963 0.783037 0.000000 -0.00 . .
14 As 4g 0.783037 0.216963 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 2b 2 Zr 2b 5.35 .
1 Zr 2b 3 Ni 8i 3.15 .
1 Zr 2b 4 Ni 8i 3.15 .
1 Zr 2b 5 Ni 8i 3.10 .
1 Zr 2b 6 Ni 8i 3.10 .
1 Zr 2b 7 Ni 8i 3.15 .
1 Zr 2b 8 Ni 8i 3.15 .
1 Zr 2b 9 Ni 8i 3.10 .
1 Zr 2b 10 Ni 8i 3.10 .
1 Zr 2b 11 As 4g 2.87 .
1 Zr 2b 12 As 4g 2.87 .
1 Zr 2b 13 As 4g 2.84 .
1 Zr 2b 14 As 4g 2.84 .
2 Zr 2b 3 Ni 8i 3.10 .
2 Zr 2b 4 Ni 8i 3.10 .
2 Zr 2b 5 Ni 8i 3.15 .
2 Zr 2b 6 Ni 8i 3.15 .
2 Zr 2b 7 Ni 8i 3.10 .
2 Zr 2b 8 Ni 8i 3.10 .
2 Zr 2b 9 Ni 8i 3.15 .
2 Zr 2b 10 Ni 8i 3.15 .
2 Zr 2b 11 As 4g 2.84 .
2 Zr 2b 12 As 4g 2.84 .
2 Zr 2b 13 As 4g 2.87 .
2 Zr 2b 14 As 4g 2.87 .
3 Ni 8i 4 Ni 8i 2.54 .
3 Ni 8i 5 Ni 8i 4.23 .
3 Ni 8i 6 Ni 8i 4.60 .
3 Ni 8i 7 Ni 8i 4.36 .
3 Ni 8i 8 Ni 8i 2.56 .
3 Ni 8i 9 Ni 8i 2.60 .
3 Ni 8i 10 Ni 8i 2.60 .
3 Ni 8i 11 As 4g 3.23 .
3 Ni 8i 12 As 4g 2.36 .
3 Ni 8i 13 As 4g 4.18 .
3 Ni 8i 14 As 4g 2.36 .
4 Ni 8i 5 Ni 8i 4.60 .
4 Ni 8i 6 Ni 8i 4.23 .
4 Ni 8i 7 Ni 8i 2.56 .
4 Ni 8i 8 Ni 8i 4.36 .
4 Ni 8i 9 Ni 8i 2.60 .
4 Ni 8i 10 Ni 8i 2.60 .
4 Ni 8i 11 As 4g 2.36 .
4 Ni 8i 12 As 4g 3.23 .
4 Ni 8i 13 As 4g 2.36 .
4 Ni 8i 14 As 4g 4.18 .
5 Ni 8i 6 Ni 8i 2.54 .
5 Ni 8i 7 Ni 8i 2.60 .
5 Ni 8i 8 Ni 8i 2.60 .
5 Ni 8i 9 Ni 8i 2.56 .
5 Ni 8i 10 Ni 8i 4.36 .
5 Ni 8i 11 As 4g 4.18 .
5 Ni 8i 12 As 4g 2.36 .
5 Ni 8i 13 As 4g 3.23 .
5 Ni 8i 14 As 4g 2.36 .
6 Ni 8i 7 Ni 8i 2.60 .
6 Ni 8i 8 Ni 8i 2.60 .
6 Ni 8i 9 Ni 8i 4.36 .
6 Ni 8i 10 Ni 8i 2.56 .
6 Ni 8i 11 As 4g 2.36 .
6 Ni 8i 12 As 4g 4.18 .
6 Ni 8i 13 As 4g 2.36 .
6 Ni 8i 14 As 4g 3.23 .
7 Ni 8i 8 Ni 8i 2.54 .
7 Ni 8i 9 Ni 8i 4.23 .
7 Ni 8i 10 Ni 8i 4.60 .
7 Ni 8i 11 As 4g 3.23 .
7 Ni 8i 12 As 4g 2.36 .
7 Ni 8i 13 As 4g 2.36 .
7 Ni 8i 14 As 4g 4.18 .
8 Ni 8i 9 Ni 8i 4.60 .
8 Ni 8i 10 Ni 8i 4.23 .
8 Ni 8i 11 As 4g 2.36 .
8 Ni 8i 12 As 4g 3.23 .
8 Ni 8i 13 As 4g 4.18 .
8 Ni 8i 14 As 4g 2.36 .
9 Ni 8i 10 Ni 8i 2.54 .
9 Ni 8i 11 As 4g 4.18 .
9 Ni 8i 12 As 4g 2.36 .
9 Ni 8i 13 As 4g 2.36 .
9 Ni 8i 14 As 4g 3.23 .
10 Ni 8i 11 As 4g 2.36 .
10 Ni 8i 12 As 4g 4.18 .
10 Ni 8i 13 As 4g 3.23 .
10 Ni 8i 14 As 4g 2.36 .
11 As 4g 12 As 4g 4.35 .
11 As 4g 13 As 4g 4.04 .
11 As 4g 14 As 4g 4.04 .
12 As 4g 13 As 4g 4.04 .
12 As 4g 14 As 4g 4.04 .
13 As 4g 14 As 4g 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-1104853
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