Material:

FeNiAs4

ID:

MMD-2612

Explore database:

Compounds with the same formula: FeNiAs4 (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

FeNiAs4

The number of formula units per unit cell

1

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.1655

b (Å)

3.1090

c (Å)

5.9332

α (deg.)

90.000

β (deg.)

90.135

γ (deg.)

90.000

Volume (Å3)

95.284

Density (g/cm3)

7.219

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-246.2 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: FeNiAs4

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

0.62 μB/cell

Averaged magnetic moment

0.10 μB/atom

Magnetic polarization, Js = μ0Ms

0.08 T (= 63.7 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 1h 0.500000 0.500000 0.500000 0.71 . .
2 Ni 1a 0.000000 0.000000 0.000000 -0.02 . .
3 As 2n 0.317080 0.500000 0.139074 -0.01 . .
4 As 2n 0.682920 0.500000 0.860926 -0.01 . .
5 As 2m 0.811555 0.000000 0.367849 -0.01 . .
6 As 2m 0.188445 0.000000 0.632151 -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 1h 2 Ni 1a 4.23 .
1 Fe 1h 3 As 2n 2.34 .
1 Fe 1h 4 As 2n 2.34 .
1 Fe 1h 5 As 2m 2.37 .
1 Fe 1h 6 As 2m 2.37 .
2 Ni 1a 3 As 2n 2.40 .
2 Ni 1a 4 As 2n 2.40 .
2 Ni 1a 5 As 2m 2.39 .
2 Ni 1a 6 As 2m 2.39 .
3 As 2n 4 As 2n 2.51 .
3 As 2n 5 As 2m 3.28 .
3 As 2n 6 As 2m 3.38 .
4 As 2n 5 As 2m 3.38 .
4 As 2n 6 As 2m 3.28 .
5 As 2m 6 As 2m 2.50 .
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-1224951
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