Material:

Fe3NiAs4

ID:

MMD-2599

Explore database:

Compounds with the same formula: Fe3NiAs4 (1 entry found)
Compounds with the same elements: Fe-Ni-As (5 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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Fe3NiAs4

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

8

Structure search

MP

Lattice parameters:

a (Å)

5.2628

b (Å)

3.4686

c (Å)

5.9230

α (deg.)

90.000

β (deg.)

90.224

γ (deg.)

90.000

Volume (Å3)

108.119

Density (g/cm3)

8.077

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-213.9 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: Fe3NiAs4

1 entry found

Compounds with the same elements: Fe-Ni-As

5 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-As system

4 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 Fe 1b 0.999621 0.500000 0.799899 0.01 . .
2 Fe 1a 0.496668 0.000000 0.293397 -0.01 . .
3 Fe 1a 0.997218 0.000000 0.200728 -0.01 . .
4 Ni 1b 0.502836 0.500000 0.700674 0.00 . .
5 As 1b 0.707465 0.500000 0.091826 0.00 . .
6 As 1b 0.195961 0.500000 0.413092 0.00 . .
7 As 1a 0.291702 0.000000 0.920596 0.00 . .
8 As 1a 0.808528 0.000000 0.579789 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 Fe 1b 2 Fe 1a 4.28 .
1 Fe 1b 3 Fe 1a 2.94 .
1 Fe 1b 4 Ni 1b 2.68 .
1 Fe 1b 5 As 1b 2.32 .
1 Fe 1b 6 As 1b 2.52 .
1 Fe 1b 7 As 1a 2.42 .
1 Fe 1b 8 As 1a 2.39 .
2 Fe 1a 3 Fe 1a 2.68 .
2 Fe 1a 4 Ni 1b 2.97 .
2 Fe 1a 5 As 1b 2.38 .
2 Fe 1a 6 As 1b 2.45 .
2 Fe 1a 7 As 1a 2.45 .
2 Fe 1a 8 As 1a 2.36 .
3 Fe 1a 4 Ni 1b 4.30 .
3 Fe 1a 5 As 1b 2.40 .
3 Fe 1a 6 As 1b 2.38 .
3 Fe 1a 7 As 1a 2.27 .
3 Fe 1a 8 As 1a 2.46 .
4 Ni 1b 5 As 1b 2.55 .
4 Ni 1b 6 As 1b 2.34 .
4 Ni 1b 7 As 1a 2.44 .
4 Ni 1b 8 As 1a 2.47 .
5 As 1b 6 As 1b 3.19 .
5 As 1b 7 As 1a 2.97 .
5 As 1b 8 As 1a 3.41 .
6 As 1b 7 As 1a 3.43 .
6 As 1b 8 As 1a 2.86 .
7 As 1a 8 As 1a 3.24 .
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-1224770
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