Material:

AlNi4As3

ID:

MMD-3314

Explore database:

Compounds with the same formula: AlNi4As3 (1 entry found)
Compounds with the same elements: Al-Ni-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

187

Hermann-Mauguin

P-6m2

Hall

P -6 2

Point group

-6m2

Structure data:

Normalized formula

AlNi4As3

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.6391

b (Å)

3.6391

c (Å)

9.9463

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

114.073

Density (g/cm3)

7.082

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-310.0 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: AlNi4As3

1 entry found

Compounds with the same elements: Al-Ni-As

2 entries found

Binary compounds in Al-Ni system

13 entries found

Binary compounds in Al-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 Al 1e 0.666667 0.333333 0.000000 0.00 . .
2 Ni 2g 0.000000 0.000000 0.126824 -0.00 . .
3 Ni 2g 0.000000 0.000000 0.625901 0.00 . .
4 Ni 2g 0.000000 0.000000 0.374099 0.00 . .
5 Ni 2g 0.000000 0.000000 0.873176 -0.00 . .
6 As 1f 0.666667 0.333333 0.500000 0.00 . .
7 As 2h 0.333333 0.666667 0.243352 0.00 . .
8 As 2h 0.333333 0.666667 0.756648 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 Al 1e 2 Ni 2g 2.45 .
1 Al 1e 3 Ni 2g 4.27 .
1 Al 1e 4 Ni 2g 4.27 .
1 Al 1e 5 Ni 2g 2.45 .
1 Al 1e 6 As 1f 4.97 .
1 Al 1e 7 As 2h 3.21 .
1 Al 1e 8 As 2h 3.21 .
2 Ni 2g 3 Ni 2g 4.96 .
2 Ni 2g 4 Ni 2g 2.46 .
2 Ni 2g 5 Ni 2g 2.52 .
2 Ni 2g 6 As 1f 4.27 .
2 Ni 2g 7 As 2h 2.40 .
2 Ni 2g 8 As 2h 4.24 .
3 Ni 2g 4 Ni 2g 2.50 .
3 Ni 2g 5 Ni 2g 2.46 .
3 Ni 2g 6 As 1f 2.45 .
3 Ni 2g 7 As 2h 4.35 .
3 Ni 2g 8 As 2h 2.47 .
4 Ni 2g 5 Ni 2g 4.96 .
4 Ni 2g 6 As 1f 2.45 .
4 Ni 2g 7 As 2h 2.47 .
4 Ni 2g 8 As 2h 4.35 .
5 Ni 2g 6 As 1f 4.27 .
5 Ni 2g 7 As 2h 4.24 .
5 Ni 2g 8 As 2h 2.40 .
6 As 1f 7 As 2h 3.31 .
6 As 1f 8 As 2h 3.31 .
7 As 2h 8 As 2h 4.84 .
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-1228845
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