Material:

FeSiNi

ID:

MMD-2483

Explore database:

Compounds with the same formula: FeSiNi (1 entry found)
Compounds with the same elements: Fe-Si-Ni (4 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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

FeSiNi

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.2464

b (Å)

3.6716

c (Å)

6.9489

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

133.855

Density (g/cm3)

7.077

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-416.8 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: FeSiNi

1 entry found

Compounds with the same elements: Fe-Si-Ni

4 entries found

Binary compounds in Fe-Si system

47 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Si-Ni system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

6.21 μB/cell

Averaged magnetic moment

0.52 μB/atom

Magnetic polarization, Js = μ0Ms

0.54 T (= 429.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.17 MJ/m3 (= 0.14 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.11 MJ/m3 (= -0.09 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.27 MJ/m3 (= -0.23 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.84

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.250000 0.038733 0.302463 1.53 . .
2 Fe 4c 0.250000 0.538733 0.197537 1.53 . .
3 Fe 4c 0.750000 0.961267 0.697537 1.53 . .
4 Fe 4c 0.750000 0.461267 0.802463 1.53 . .
5 Si 4c 0.250000 0.227450 0.618753 -0.05 . .
6 Si 4c 0.250000 0.727450 0.881247 -0.05 . .
7 Si 4c 0.750000 0.772550 0.381247 -0.05 . .
8 Si 4c 0.750000 0.272550 0.118753 -0.05 . .
9 Ni 4c 0.250000 0.156615 0.941716 0.13 . .
10 Ni 4c 0.250000 0.656615 0.558284 0.13 . .
11 Ni 4c 0.750000 0.843385 0.058284 0.13 . .
12 Ni 4c 0.750000 0.343385 0.441716 0.13 . .
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 4c 2 Fe 4c 1.98 .
1 Fe 4c 3 Fe 4c 3.81 .
1 Fe 4c 4 Fe 4c 4.62 .
1 Fe 4c 5 Si 4c 2.30 .
1 Fe 4c 6 Si 4c 3.14 .
1 Fe 4c 7 Si 4c 2.85 .
1 Fe 4c 8 Si 4c 3.04 .
1 Fe 4c 9 Ni 4c 2.54 .
1 Fe 4c 10 Ni 4c 2.26 .
1 Fe 4c 11 Ni 4c 3.21 .
1 Fe 4c 12 Ni 4c 3.01 .
2 Fe 4c 3 Fe 4c 4.62 .
2 Fe 4c 4 Fe 4c 3.81 .
2 Fe 4c 5 Si 4c 3.14 .
2 Fe 4c 6 Si 4c 2.30 .
2 Fe 4c 7 Si 4c 3.04 .
2 Fe 4c 8 Si 4c 2.85 .
2 Fe 4c 9 Ni 4c 2.26 .
2 Fe 4c 10 Ni 4c 2.54 .
2 Fe 4c 11 Ni 4c 3.01 .
2 Fe 4c 12 Ni 4c 3.21 .
3 Fe 4c 4 Fe 4c 1.98 .
3 Fe 4c 5 Si 4c 2.85 .
3 Fe 4c 6 Si 4c 3.04 .
3 Fe 4c 7 Si 4c 2.30 .
3 Fe 4c 8 Si 4c 3.14 .
3 Fe 4c 9 Ni 4c 3.21 .
3 Fe 4c 10 Ni 4c 3.01 .
3 Fe 4c 11 Ni 4c 2.54 .
3 Fe 4c 12 Ni 4c 2.26 .
4 Fe 4c 5 Si 4c 3.04 .
4 Fe 4c 6 Si 4c 2.85 .
4 Fe 4c 7 Si 4c 3.14 .
4 Fe 4c 8 Si 4c 2.30 .
4 Fe 4c 9 Ni 4c 3.01 .
4 Fe 4c 10 Ni 4c 3.21 .
4 Fe 4c 11 Ni 4c 2.26 .
4 Fe 4c 12 Ni 4c 2.54 .
5 Si 4c 6 Si 4c 2.59 .
5 Si 4c 7 Si 4c 3.52 .
5 Si 4c 8 Si 4c 4.36 .
5 Si 4c 9 Ni 4c 2.26 .
5 Si 4c 10 Ni 4c 1.63 .
5 Si 4c 11 Ni 4c 4.27 .
5 Si 4c 12 Ni 4c 2.93 .
6 Si 4c 7 Si 4c 4.36 .
6 Si 4c 8 Si 4c 3.52 .
6 Si 4c 9 Ni 4c 1.63 .
6 Si 4c 10 Ni 4c 2.26 .
6 Si 4c 11 Ni 4c 2.93 .
6 Si 4c 12 Ni 4c 4.27 .
7 Si 4c 8 Si 4c 2.59 .
7 Si 4c 9 Ni 4c 4.27 .
7 Si 4c 10 Ni 4c 2.93 .
7 Si 4c 11 Ni 4c 2.26 .
7 Si 4c 12 Ni 4c 1.63 .
8 Si 4c 9 Ni 4c 2.93 .
8 Si 4c 10 Ni 4c 4.27 .
8 Si 4c 11 Ni 4c 1.63 .
8 Si 4c 12 Ni 4c 2.26 .
9 Ni 4c 10 Ni 4c 3.24 .
9 Ni 4c 11 Ni 4c 2.98 .
9 Ni 4c 12 Ni 4c 4.41 .
10 Ni 4c 11 Ni 4c 4.41 .
10 Ni 4c 12 Ni 4c 2.98 .
11 Ni 4c 12 Ni 4c 3.24 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (18, 12, 10) 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-1103705
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: