Material:

Fe2NiSe4

ID:

MMD-2596

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

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Fe2NiSe4

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

12.0612

b (Å)

3.5696

c (Å)

6.1968

α (deg.)

90.000

β (deg.)

119.871

γ (deg.)

90.000

Volume (Å3)

231.352

Density (g/cm3)

6.980

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-238.8 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

5.64 μB/cell

Averaged magnetic moment

0.40 μB/atom

Magnetic polarization, Js = μ0Ms

0.28 T (= 222.8 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 2a 0.498280 0.500000 0.001224 1.92 . .
2 Fe 2a 0.260282 0.000000 0.281060 0.89 . .
3 Fe 2a 0.998280 0.000000 0.001224 1.92 . .
4 Fe 2a 0.760282 0.500000 0.281060 0.89 . .
5 Ni 2a 0.238761 0.500000 0.714626 -0.06 . .
6 Ni 2a 0.738761 0.000000 0.714626 -0.06 . .
7 Se 2a 0.379338 0.500000 0.541206 0.01 . .
8 Se 2a 0.119953 0.000000 0.449549 -0.02 . .
9 Se 2a 0.136879 0.500000 0.979764 -0.01 . .
10 Se 2a 0.366508 0.000000 0.032572 0.01 . .
11 Se 2a 0.879338 0.000000 0.541206 0.01 . .
12 Se 2a 0.619953 0.500000 0.449549 -0.02 . .
13 Se 2a 0.636879 0.000000 0.979764 -0.01 . .
14 Se 2a 0.866508 0.500000 0.032572 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 2a 2 Fe 2a 4.31 .
1 Fe 2a 3 Fe 2a 6.29 .
1 Fe 2a 4 Fe 2a 2.74 .
1 Fe 2a 5 Ni 2a 2.72 .
1 Fe 2a 6 Ni 2a 4.29 .
1 Fe 2a 7 Se 2a 2.47 .
1 Fe 2a 8 Se 2a 4.49 .
1 Fe 2a 9 Se 2a 4.29 .
1 Fe 2a 10 Se 2a 2.46 .
1 Fe 2a 11 Se 2a 4.49 .
1 Fe 2a 12 Se 2a 2.41 .
1 Fe 2a 13 Se 2a 2.49 .
1 Fe 2a 14 Se 2a 4.35 .
2 Fe 2a 3 Fe 2a 2.74 .
2 Fe 2a 4 Fe 2a 6.29 .
2 Fe 2a 5 Ni 2a 3.34 .
2 Fe 2a 6 Ni 2a 5.01 .
2 Fe 2a 7 Se 2a 2.35 .
2 Fe 2a 8 Se 2a 2.39 .
2 Fe 2a 9 Se 2a 2.47 .
2 Fe 2a 10 Se 2a 2.44 .
2 Fe 2a 11 Se 2a 4.60 .
2 Fe 2a 12 Se 2a 4.31 .
2 Fe 2a 13 Se 2a 4.45 .
2 Fe 2a 14 Se 2a 4.56 .
3 Fe 2a 4 Fe 2a 4.31 .
3 Fe 2a 5 Ni 2a 4.29 .
3 Fe 2a 6 Ni 2a 2.72 .
3 Fe 2a 7 Se 2a 4.49 .
3 Fe 2a 8 Se 2a 2.41 .
3 Fe 2a 9 Se 2a 2.49 .
3 Fe 2a 10 Se 2a 4.35 .
3 Fe 2a 11 Se 2a 2.47 .
3 Fe 2a 12 Se 2a 4.49 .
3 Fe 2a 13 Se 2a 4.29 .
3 Fe 2a 14 Se 2a 2.46 .
4 Fe 2a 5 Ni 2a 5.01 .
4 Fe 2a 6 Ni 2a 3.34 .
4 Fe 2a 7 Se 2a 4.60 .
4 Fe 2a 8 Se 2a 4.31 .
4 Fe 2a 9 Se 2a 4.45 .
4 Fe 2a 10 Se 2a 4.56 .
4 Fe 2a 11 Se 2a 2.35 .
4 Fe 2a 12 Se 2a 2.39 .
4 Fe 2a 13 Se 2a 2.47 .
4 Fe 2a 14 Se 2a 2.44 .
5 Ni 2a 6 Ni 2a 6.29 .
5 Ni 2a 7 Se 2a 2.42 .
5 Ni 2a 8 Se 2a 2.36 .
5 Ni 2a 9 Se 2a 2.49 .
5 Ni 2a 10 Se 2a 2.53 .
5 Ni 2a 11 Se 2a 4.30 .
5 Ni 2a 12 Se 2a 4.59 .
5 Ni 2a 13 Se 2a 4.59 .
5 Ni 2a 14 Se 2a 4.37 .
6 Ni 2a 7 Se 2a 4.30 .
6 Ni 2a 8 Se 2a 4.59 .
6 Ni 2a 9 Se 2a 4.59 .
6 Ni 2a 10 Se 2a 4.37 .
6 Ni 2a 11 Se 2a 2.42 .
6 Ni 2a 12 Se 2a 2.36 .
6 Ni 2a 13 Se 2a 2.49 .
6 Ni 2a 14 Se 2a 2.53 .
7 Se 2a 8 Se 2a 3.39 .
7 Se 2a 9 Se 2a 3.24 .
7 Se 2a 10 Se 2a 3.56 .
7 Se 2a 11 Se 2a 6.29 .
7 Se 2a 12 Se 2a 3.22 .
7 Se 2a 13 Se 2a 3.44 .
7 Se 2a 14 Se 2a 5.10 .
8 Se 2a 9 Se 2a 3.51 .
8 Se 2a 10 Se 2a 3.35 .
8 Se 2a 11 Se 2a 3.22 .
8 Se 2a 12 Se 2a 6.29 .
8 Se 2a 13 Se 2a 5.05 .
8 Se 2a 14 Se 2a 3.37 .
9 Se 2a 10 Se 2a 3.17 .
9 Se 2a 11 Se 2a 3.44 .
9 Se 2a 12 Se 2a 5.05 .
9 Se 2a 13 Se 2a 6.29 .
9 Se 2a 14 Se 2a 3.44 .
10 Se 2a 11 Se 2a 5.10 .
10 Se 2a 12 Se 2a 3.37 .
10 Se 2a 13 Se 2a 3.44 .
10 Se 2a 14 Se 2a 6.29 .
11 Se 2a 12 Se 2a 3.39 .
11 Se 2a 13 Se 2a 3.24 .
11 Se 2a 14 Se 2a 3.56 .
12 Se 2a 13 Se 2a 3.51 .
12 Se 2a 14 Se 2a 3.35 .
13 Se 2a 14 Se 2a 3.17 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1224725
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: