Material:

Fe2NiSe4

ID:

MMD-2786

Explore database:

Compounds with the same formula: Fe2NiSe4 (2 entries found)
Compounds with the same elements: Fe-Ni-Se (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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Fe2NiSe4

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

3.4579

b (Å)

6.0388

c (Å)

6.4468

α (deg.)

116.317

β (deg.)

104.416

γ (deg.)

90.624

Volume (Å3)

115.724

Density (g/cm3)

6.977

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-245.0 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: Fe2NiSe4

2 entries found

Compounds with the same elements: Fe-Ni-Se

5 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-Se system

15 entries found

Binary compounds in Ni-Se system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.23 μB/cell

Averaged magnetic moment

0.46 μB/atom

Magnetic polarization, Js = μ0Ms

0.33 T (= 262.6 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 1a 0.244610 0.410648 0.415184 1.64 . .
2 Fe 1a 0.747170 0.019574 0.437730 1.85 . .
3 Ni 1a 0.517542 0.712870 0.937898 -0.23 . .
4 Se 1a 0.142605 0.692700 0.208934 -0.02 . .
5 Se 1a 0.378873 0.266090 0.707802 -0.03 . .
6 Se 1a 0.614955 0.164465 0.144764 -0.02 . .
7 Se 1a 0.854245 0.733654 0.647688 -0.02 . .
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 1a 2 Fe 1a 2.98 .
1 Fe 1a 3 Ni 1a 2.92 .
1 Fe 1a 4 Se 1a 2.57 .
1 Fe 1a 5 Se 1a 2.36 .
1 Fe 1a 6 Se 1a 2.39 .
1 Fe 1a 7 Se 1a 2.50 .
2 Fe 1a 3 Ni 1a 2.80 .
2 Fe 1a 4 Se 1a 2.50 .
2 Fe 1a 5 Se 1a 2.39 .
2 Fe 1a 6 Se 1a 2.36 .
2 Fe 1a 7 Se 1a 2.61 .
3 Ni 1a 4 Se 1a 2.46 .
3 Ni 1a 5 Se 1a 2.40 .
3 Ni 1a 6 Se 1a 2.42 .
3 Ni 1a 7 Se 1a 2.48 .
4 Se 1a 5 Se 1a 3.42 .
4 Se 1a 6 Se 1a 3.46 .
4 Se 1a 7 Se 1a 3.14 .
5 Se 1a 6 Se 1a 3.06 .
5 Se 1a 7 Se 1a 3.47 .
6 Se 1a 7 Se 1a 3.42 .
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-686717
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