Material:

Fe3NiAs8

ID:

MMD-2598

Explore database:

Compounds with the same formula: Fe3NiAs8 (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

10

Hermann-Mauguin

P2/m

Hall

-P 2y

Point group

2/m

Structure data:

Normalized formula

Fe3NiAs8

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

5.2685

b (Å)

2.9788

c (Å)

11.9662

α (deg.)

90.000

β (deg.)

90.013

γ (deg.)

90.000

Volume (Å3)

187.798

Density (g/cm3)

7.300

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-247.1 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: Fe3NiAs8

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

Ferromagnetic

Total magnetic moment

0.88 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.05 T (= 39.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2n 0.501523 0.500000 0.748339 0.52 . .
2 Fe 2n 0.498477 0.500000 0.251661 0.52 . .
3 Fe 1a 0.000000 0.000000 0.000000 0.03 . .
4 Ni 1c 0.000000 0.000000 0.500000 -0.01 . .
5 As 2n 0.318354 0.500000 0.930501 -0.01 . .
6 As 2n 0.322919 0.500000 0.429413 -0.01 . .
7 As 2n 0.677081 0.500000 0.570587 -0.01 . .
8 As 2n 0.681646 0.500000 0.069499 -0.01 . .
9 As 2m 0.816044 0.000000 0.819697 -0.01 . .
10 As 2m 0.815982 0.000000 0.315447 -0.01 . .
11 As 2m 0.184018 0.000000 0.684553 -0.01 . .
12 As 2m 0.183956 0.000000 0.180303 -0.01 . .
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 2n 2 Fe 2n 5.94 .
1 Fe 2n 3 Fe 1a 4.26 .
1 Fe 2n 4 Ni 1c 4.24 .
1 Fe 2n 5 As 2n 2.38 .
1 Fe 2n 6 As 2n 3.93 .
1 Fe 2n 7 As 2n 2.32 .
1 Fe 2n 8 As 2n 3.96 .
1 Fe 2n 9 As 2m 2.39 .
1 Fe 2n 10 As 2m 5.64 .
1 Fe 2n 11 As 2m 2.37 .
1 Fe 2n 12 As 2m 5.63 .
2 Fe 2n 3 Fe 1a 4.26 .
2 Fe 2n 4 Ni 1c 4.24 .
2 Fe 2n 5 As 2n 3.96 .
2 Fe 2n 6 As 2n 2.32 .
2 Fe 2n 7 As 2n 3.93 .
2 Fe 2n 8 As 2n 2.38 .
2 Fe 2n 9 As 2m 5.63 .
2 Fe 2n 10 As 2m 2.37 .
2 Fe 2n 11 As 2m 5.64 .
2 Fe 2n 12 As 2m 2.39 .
3 Fe 1a 4 Ni 1c 5.98 .
3 Fe 1a 5 As 2n 2.39 .
3 Fe 1a 6 As 2n 5.61 .
3 Fe 1a 7 As 2n 5.61 .
3 Fe 1a 8 As 2n 2.39 .
3 Fe 1a 9 As 2m 2.37 .
3 Fe 1a 10 As 2m 3.90 .
3 Fe 1a 11 As 2m 3.90 .
3 Fe 1a 12 As 2m 2.37 .
4 Ni 1c 5 As 2n 5.62 .
4 Ni 1c 6 As 2n 2.41 .
4 Ni 1c 7 As 2n 2.41 .
4 Ni 1c 8 As 2n 5.62 .
4 Ni 1c 9 As 2m 3.95 .
4 Ni 1c 10 As 2m 2.41 .
4 Ni 1c 11 As 2m 2.41 .
4 Ni 1c 12 As 2m 3.95 .
5 As 2n 6 As 2n 5.97 .
5 As 2n 7 As 2n 4.70 .
5 As 2n 8 As 2n 2.54 .
5 As 2n 9 As 2m 3.29 .
5 As 2n 10 As 2m 5.51 .
5 As 2n 11 As 2m 3.37 .
5 As 2n 12 As 2m 3.41 .
6 As 2n 7 As 2n 2.52 .
6 As 2n 8 As 2n 4.70 .
6 As 2n 9 As 2m 5.55 .
6 As 2n 10 As 2m 3.29 .
6 As 2n 11 As 2m 3.48 .
6 As 2n 12 As 2m 3.41 .
7 As 2n 8 As 2n 5.97 .
7 As 2n 9 As 2m 3.41 .
7 As 2n 10 As 2m 3.48 .
7 As 2n 11 As 2m 3.29 .
7 As 2n 12 As 2m 5.55 .
8 As 2n 9 As 2m 3.41 .
8 As 2n 10 As 2m 3.37 .
8 As 2n 11 As 2m 5.51 .
8 As 2n 12 As 2m 3.29 .
9 As 2m 10 As 2m 5.93 .
9 As 2m 11 As 2m 2.52 .
9 As 2m 12 As 2m 4.73 .
10 As 2m 11 As 2m 4.82 .
10 As 2m 12 As 2m 2.52 .
11 As 2m 12 As 2m 5.93 .
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-1224768
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