Material:

Fe(NiSe2)2

ID:

MMD-2465

Explore database:

Compounds with the same formula: Fe(NiSe2)2 (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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Fe(NiSe2)2

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

4

Structure search

MP

Lattice parameters:

a (Å)

12.1734

b (Å)

3.6002

c (Å)

6.2226

α (deg.)

90.000

β (deg.)

119.537

γ (deg.)

90.000

Volume (Å3)

237.273

Density (g/cm3)

6.845

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-258.6 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: Fe(NiSe2)2

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

3.47 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.17 T (= 135.3 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 0.000000 0.000000 0.000000 2.03 . .
2 Fe 2a 0.500000 0.500000 0.000000 2.03 . .
3 Ni 4i 0.739368 0.000000 0.713152 -0.12 . .
4 Ni 4i 0.760632 0.500000 0.286848 -0.12 . .
5 Ni 4i 0.239368 0.500000 0.713152 -0.12 . .
6 Ni 4i 0.260632 0.000000 0.286848 -0.12 . .
7 Se 4i 0.883095 0.000000 0.549401 -0.01 . .
8 Se 4i 0.616905 0.500000 0.450599 -0.01 . .
9 Se 4i 0.636374 0.000000 0.977301 -0.02 . .
10 Se 4i 0.863626 0.500000 0.022699 -0.02 . .
11 Se 4i 0.383095 0.500000 0.549401 -0.01 . .
12 Se 4i 0.116905 0.000000 0.450599 -0.01 . .
13 Se 4i 0.136374 0.500000 0.977301 -0.02 . .
14 Se 4i 0.363626 0.000000 0.022699 -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 2a 2 Fe 2a 6.35 .
1 Fe 2a 3 Ni 4i 2.77 .
1 Fe 2a 4 Ni 4i 4.32 .
1 Fe 2a 5 Ni 4i 4.32 .
1 Fe 2a 6 Ni 4i 2.77 .
1 Fe 2a 7 Se 4i 2.44 .
1 Fe 2a 8 Se 4i 4.58 .
1 Fe 2a 9 Se 4i 4.36 .
1 Fe 2a 10 Se 4i 2.50 .
1 Fe 2a 11 Se 4i 4.58 .
1 Fe 2a 12 Se 4i 2.44 .
1 Fe 2a 13 Se 4i 2.50 .
1 Fe 2a 14 Se 4i 4.36 .
2 Fe 2a 3 Ni 4i 4.32 .
2 Fe 2a 4 Ni 4i 2.77 .
2 Fe 2a 5 Ni 4i 2.77 .
2 Fe 2a 6 Ni 4i 4.32 .
2 Fe 2a 7 Se 4i 4.58 .
2 Fe 2a 8 Se 4i 2.44 .
2 Fe 2a 9 Se 4i 2.50 .
2 Fe 2a 10 Se 4i 4.36 .
2 Fe 2a 11 Se 4i 2.44 .
2 Fe 2a 12 Se 4i 4.58 .
2 Fe 2a 13 Se 4i 4.36 .
2 Fe 2a 14 Se 4i 2.50 .
3 Ni 4i 4 Ni 4i 3.32 .
3 Ni 4i 5 Ni 4i 6.35 .
3 Ni 4i 6 Ni 4i 5.08 .
3 Ni 4i 7 Se 4i 2.42 .
3 Ni 4i 8 Se 4i 2.39 .
3 Ni 4i 9 Se 4i 2.51 .
3 Ni 4i 10 Se 4i 2.52 .
3 Ni 4i 11 Se 4i 4.33 .
3 Ni 4i 12 Se 4i 4.62 .
3 Ni 4i 13 Se 4i 4.63 .
3 Ni 4i 14 Se 4i 4.47 .
4 Ni 4i 5 Ni 4i 5.08 .
4 Ni 4i 6 Ni 4i 6.35 .
4 Ni 4i 7 Se 4i 2.39 .
4 Ni 4i 8 Se 4i 2.42 .
4 Ni 4i 9 Se 4i 2.52 .
4 Ni 4i 10 Se 4i 2.51 .
4 Ni 4i 11 Se 4i 4.62 .
4 Ni 4i 12 Se 4i 4.33 .
4 Ni 4i 13 Se 4i 4.47 .
4 Ni 4i 14 Se 4i 4.63 .
5 Ni 4i 6 Ni 4i 3.32 .
5 Ni 4i 7 Se 4i 4.33 .
5 Ni 4i 8 Se 4i 4.62 .
5 Ni 4i 9 Se 4i 4.63 .
5 Ni 4i 10 Se 4i 4.47 .
5 Ni 4i 11 Se 4i 2.42 .
5 Ni 4i 12 Se 4i 2.39 .
5 Ni 4i 13 Se 4i 2.51 .
5 Ni 4i 14 Se 4i 2.52 .
6 Ni 4i 7 Se 4i 4.62 .
6 Ni 4i 8 Se 4i 4.33 .
6 Ni 4i 9 Se 4i 4.47 .
6 Ni 4i 10 Se 4i 4.63 .
6 Ni 4i 11 Se 4i 2.39 .
6 Ni 4i 12 Se 4i 2.42 .
6 Ni 4i 13 Se 4i 2.52 .
6 Ni 4i 14 Se 4i 2.51 .
7 Se 4i 8 Se 4i 3.49 .
7 Se 4i 9 Se 4i 3.34 .
7 Se 4i 10 Se 4i 3.56 .
7 Se 4i 11 Se 4i 6.35 .
7 Se 4i 12 Se 4i 3.19 .
7 Se 4i 13 Se 4i 3.43 .
7 Se 4i 14 Se 4i 5.09 .
8 Se 4i 9 Se 4i 3.56 .
8 Se 4i 10 Se 4i 3.34 .
8 Se 4i 11 Se 4i 3.19 .
8 Se 4i 12 Se 4i 6.35 .
8 Se 4i 13 Se 4i 5.09 .
8 Se 4i 14 Se 4i 3.43 .
9 Se 4i 10 Se 4i 3.19 .
9 Se 4i 11 Se 4i 3.43 .
9 Se 4i 12 Se 4i 5.09 .
9 Se 4i 13 Se 4i 6.35 .
9 Se 4i 14 Se 4i 3.47 .
10 Se 4i 11 Se 4i 5.09 .
10 Se 4i 12 Se 4i 3.43 .
10 Se 4i 13 Se 4i 3.47 .
10 Se 4i 14 Se 4i 6.35 .
11 Se 4i 12 Se 4i 3.49 .
11 Se 4i 13 Se 4i 3.34 .
11 Se 4i 14 Se 4i 3.56 .
12 Se 4i 13 Se 4i 3.56 .
12 Se 4i 14 Se 4i 3.34 .
13 Se 4i 14 Se 4i 3.19 .
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-1025359
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