Material:

Zr4Ni3As8

ID:

MMD-3214

Explore database:

Compounds with the same formula: Zr4Ni3As8 (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

115

Hermann-Mauguin

P-4m2

Hall

P -4 -2

Point group

-42m

Structure data:

Normalized formula

Zr4Ni3As8

The number of formula units per unit cell

1

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

3.8394

b (Å)

3.8394

c (Å)

17.7401

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

261.501

Density (g/cm3)

7.241

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-758.3 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: Zr4Ni3As8

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 2g 0.500000 0.000000 0.126216 -0.00 . .
2 Zr 2g 0.500000 0.000000 0.632436 -0.00 . .
3 Zr 2g 0.000000 0.500000 0.873784 -0.00 . .
4 Zr 2g 0.000000 0.500000 0.367564 -0.00 . .
5 Ni 1c 0.500000 0.500000 0.500000 0.00 . .
6 Ni 1a 0.000000 0.000000 0.000000 -0.00 . .
7 Ni 1d 0.000000 0.000000 0.500000 0.00 . .
8 As 2g 0.500000 0.000000 0.928061 0.00 . .
9 As 2g 0.500000 0.000000 0.419775 0.00 . .
10 As 2g 0.000000 0.500000 0.071939 0.00 . .
11 As 2g 0.000000 0.500000 0.580225 0.00 . .
12 As 2f 0.500000 0.500000 0.753182 0.00 . .
13 As 2f 0.500000 0.500000 0.246818 0.00 . .
14 As 2e 0.000000 0.000000 0.752703 0.00 . .
15 As 2e 0.000000 0.000000 0.247297 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 2g 2 Zr 2g 8.76 .
1 Zr 2g 3 Zr 2g 5.24 .
1 Zr 2g 4 Zr 2g 5.07 .
1 Zr 2g 5 Ni 1c 6.90 .
1 Zr 2g 6 Ni 1a 2.95 .
1 Zr 2g 7 Ni 1d 6.90 .
1 Zr 2g 8 As 2g 3.52 .
1 Zr 2g 9 As 2g 5.21 .
1 Zr 2g 10 As 2g 2.88 .
1 Zr 2g 11 As 2g 8.50 .
1 Zr 2g 12 As 2f 6.89 .
1 Zr 2g 13 As 2f 2.87 .
1 Zr 2g 14 As 2e 6.90 .
1 Zr 2g 15 As 2e 2.88 .
2 Zr 2g 3 Zr 2g 5.07 .
2 Zr 2g 4 Zr 2g 5.43 .
2 Zr 2g 5 Ni 1c 3.03 .
2 Zr 2g 6 Ni 1a 6.80 .
2 Zr 2g 7 Ni 1d 3.03 .
2 Zr 2g 8 As 2g 5.24 .
2 Zr 2g 9 As 2g 3.77 .
2 Zr 2g 10 As 2g 8.26 .
2 Zr 2g 11 As 2g 2.87 .
2 Zr 2g 12 As 2f 2.88 .
2 Zr 2g 13 As 2f 7.11 .
2 Zr 2g 14 As 2e 2.87 .
2 Zr 2g 15 As 2e 7.10 .
3 Zr 2g 4 Zr 2g 8.76 .
3 Zr 2g 5 Ni 1c 6.90 .
3 Zr 2g 6 Ni 1a 2.95 .
3 Zr 2g 7 Ni 1d 6.90 .
3 Zr 2g 8 As 2g 2.88 .
3 Zr 2g 9 As 2g 8.50 .
3 Zr 2g 10 As 2g 3.52 .
3 Zr 2g 11 As 2g 5.21 .
3 Zr 2g 12 As 2f 2.87 .
3 Zr 2g 13 As 2f 6.89 .
3 Zr 2g 14 As 2e 2.88 .
3 Zr 2g 15 As 2e 6.90 .
4 Zr 2g 5 Ni 1c 3.03 .
4 Zr 2g 6 Ni 1a 6.80 .
4 Zr 2g 7 Ni 1d 3.03 .
4 Zr 2g 8 As 2g 8.26 .
4 Zr 2g 9 As 2g 2.87 .
4 Zr 2g 10 As 2g 5.24 .
4 Zr 2g 11 As 2g 3.77 .
4 Zr 2g 12 As 2f 7.11 .
4 Zr 2g 13 As 2f 2.88 .
4 Zr 2g 14 As 2e 7.10 .
4 Zr 2g 15 As 2e 2.87 .
5 Ni 1c 6 Ni 1a 9.28 .
5 Ni 1c 7 Ni 1d 2.71 .
5 Ni 1c 8 As 2g 7.83 .
5 Ni 1c 9 As 2g 2.39 .
5 Ni 1c 10 As 2g 7.83 .
5 Ni 1c 11 As 2g 2.39 .
5 Ni 1c 12 As 2f 4.49 .
5 Ni 1c 13 As 2f 4.49 .
5 Ni 1c 14 As 2e 5.24 .
5 Ni 1c 15 As 2e 5.24 .
6 Ni 1a 7 Ni 1d 8.87 .
6 Ni 1a 8 As 2g 2.31 .
6 Ni 1a 9 As 2g 7.69 .
6 Ni 1a 10 As 2g 2.31 .
6 Ni 1a 11 As 2g 7.69 .
6 Ni 1a 12 As 2f 5.15 .
6 Ni 1a 13 As 2f 5.15 .
6 Ni 1a 14 As 2e 4.39 .
6 Ni 1a 15 As 2e 4.39 .
7 Ni 1d 8 As 2g 7.83 .
7 Ni 1d 9 As 2g 2.39 .
7 Ni 1d 10 As 2g 7.83 .
7 Ni 1d 11 As 2g 2.39 .
7 Ni 1d 12 As 2f 5.25 .
7 Ni 1d 13 As 2f 5.25 .
7 Ni 1d 14 As 2e 4.48 .
7 Ni 1d 15 As 2e 4.48 .
8 As 2g 9 As 2g 8.72 .
8 As 2g 10 As 2g 3.73 .
8 As 2g 11 As 2g 6.74 .
8 As 2g 12 As 2f 3.65 .
8 As 2g 13 As 2f 5.97 .
8 As 2g 14 As 2e 3.66 .
8 As 2g 15 As 2e 5.98 .
9 As 2g 10 As 2g 6.74 .
9 As 2g 11 As 2g 3.93 .
9 As 2g 12 As 2f 6.22 .
9 As 2g 13 As 2f 3.62 .
9 As 2g 14 As 2e 6.21 .
9 As 2g 15 As 2e 3.61 .
10 As 2g 11 As 2g 8.72 .
10 As 2g 12 As 2f 5.97 .
10 As 2g 13 As 2f 3.65 .
10 As 2g 14 As 2e 5.98 .
10 As 2g 15 As 2e 3.66 .
11 As 2g 12 As 2f 3.62 .
11 As 2g 13 As 2f 6.22 .
11 As 2g 14 As 2e 3.61 .
11 As 2g 15 As 2e 6.21 .
12 As 2f 13 As 2f 8.76 .
12 As 2f 14 As 2e 2.71 .
12 As 2f 15 As 2e 9.18 .
13 As 2f 14 As 2e 9.18 .
13 As 2f 15 As 2e 2.71 .
14 As 2e 15 As 2e 8.77 .
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-1215378
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