Material:

FeNiSe4

ID:

MMD-2605

Explore database:

Compounds with the same formula: FeNiSe4 (1 entry 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

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

Structure data:

Normalized formula

FeNiSe4

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.8524

b (Å)

5.8756

c (Å)

5.8464

α (deg.)

90.000

β (deg.)

90.245

γ (deg.)

90.000

Volume (Å3)

201.035

Density (g/cm3)

7.110

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-266.6 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: FeNiSe4

1 entry 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

1.51 μB/cell

Averaged magnetic moment

0.13 μB/atom

Magnetic polarization, Js = μ0Ms

0.09 T (= 71.6 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 2d 0.000000 0.500000 0.500000 0.35 . .
2 Fe 2d 0.500000 0.000000 0.500000 0.35 . .
3 Ni 2a 0.500000 0.500000 -0.000000 0.32 . .
4 Ni 2a 0.000000 0.000000 0.000000 0.32 . .
5 Se 4e 0.617232 0.120230 0.869520 0.02 . .
6 Se 4e 0.882768 0.620230 0.130480 0.02 . .
7 Se 4e 0.129426 0.871407 0.617145 0.01 . .
8 Se 4e 0.370574 0.371407 0.382855 0.01 . .
9 Se 4e 0.382768 0.879770 0.130480 0.02 . .
10 Se 4e 0.117232 0.379770 0.869520 0.02 . .
11 Se 4e 0.870574 0.128593 0.382855 0.01 . .
12 Se 4e 0.629426 0.628593 0.617145 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 2d 2 Fe 2d 4.15 .
1 Fe 2d 3 Ni 2a 4.13 .
1 Fe 2d 4 Ni 2a 4.14 .
1 Fe 2d 5 Se 4e 3.83 .
1 Fe 2d 6 Se 4e 2.37 .
1 Fe 2d 7 Se 4e 2.41 .
1 Fe 2d 8 Se 4e 2.40 .
1 Fe 2d 9 Se 4e 3.83 .
1 Fe 2d 10 Se 4e 2.37 .
1 Fe 2d 11 Se 4e 2.41 .
1 Fe 2d 12 Se 4e 2.40 .
2 Fe 2d 3 Ni 2a 4.14 .
2 Fe 2d 4 Ni 2a 4.13 .
2 Fe 2d 5 Se 4e 2.37 .
2 Fe 2d 6 Se 4e 3.83 .
2 Fe 2d 7 Se 4e 2.40 .
2 Fe 2d 8 Se 4e 2.41 .
2 Fe 2d 9 Se 4e 2.37 .
2 Fe 2d 10 Se 4e 3.83 .
2 Fe 2d 11 Se 4e 2.40 .
2 Fe 2d 12 Se 4e 2.41 .
3 Ni 2a 4 Ni 2a 4.15 .
3 Ni 2a 5 Se 4e 2.46 .
3 Ni 2a 6 Se 4e 2.47 .
3 Ni 2a 7 Se 4e 3.80 .
3 Ni 2a 8 Se 4e 2.48 .
3 Ni 2a 9 Se 4e 2.46 .
3 Ni 2a 10 Se 4e 2.47 .
3 Ni 2a 11 Se 4e 3.80 .
3 Ni 2a 12 Se 4e 2.48 .
4 Ni 2a 5 Se 4e 2.47 .
4 Ni 2a 6 Se 4e 2.46 .
4 Ni 2a 7 Se 4e 2.48 .
4 Ni 2a 8 Se 4e 3.80 .
4 Ni 2a 9 Se 4e 2.47 .
4 Ni 2a 10 Se 4e 2.46 .
4 Ni 2a 11 Se 4e 2.48 .
4 Ni 2a 12 Se 4e 3.80 .
5 Se 4e 6 Se 4e 3.65 .
5 Se 4e 7 Se 4e 3.53 .
5 Se 4e 8 Se 4e 3.51 .
5 Se 4e 9 Se 4e 2.49 .
5 Se 4e 10 Se 4e 3.30 .
5 Se 4e 11 Se 4e 3.21 .
5 Se 4e 12 Se 4e 3.24 .
6 Se 4e 7 Se 4e 3.51 .
6 Se 4e 8 Se 4e 3.53 .
6 Se 4e 9 Se 4e 3.30 .
6 Se 4e 10 Se 4e 2.49 .
6 Se 4e 11 Se 4e 3.24 .
6 Se 4e 12 Se 4e 3.21 .
7 Se 4e 8 Se 4e 3.54 .
7 Se 4e 9 Se 4e 3.21 .
7 Se 4e 10 Se 4e 3.24 .
7 Se 4e 11 Se 4e 2.54 .
7 Se 4e 12 Se 4e 3.26 .
8 Se 4e 9 Se 4e 3.24 .
8 Se 4e 10 Se 4e 3.21 .
8 Se 4e 11 Se 4e 3.26 .
8 Se 4e 12 Se 4e 2.54 .
9 Se 4e 10 Se 4e 3.65 .
9 Se 4e 11 Se 4e 3.53 .
9 Se 4e 12 Se 4e 3.51 .
10 Se 4e 11 Se 4e 3.51 .
10 Se 4e 12 Se 4e 3.53 .
11 Se 4e 12 Se 4e 3.54 .
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-1224875
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