Material:

NbFeSi

ID:

MMD-2157

Explore database:

Compounds with the same formula: NbFeSi (2 entries found)
Compounds with the same elements: Nb-Fe-Si (9 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

NbFeSi

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)

6.2313

b (Å)

3.6828

c (Å)

7.1328

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

163.690

Density (g/cm3)

7.176

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-615.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: NbFeSi

2 entries found

Compounds with the same elements: Nb-Fe-Si

9 entries found

Binary compounds in Nb-Fe system

11 entries found

Binary compounds in Nb-Si system

No entries found

Binary compounds in Fe-Si system

47 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.01 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.21 T (= 167.1 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 Nb 4c 0.250000 0.524298 0.182051 0.01 . .
2 Nb 4c 0.750000 0.475702 0.817949 0.01 . .
3 Nb 4c 0.750000 0.975702 0.682051 0.01 . .
4 Nb 4c 0.250000 0.024298 0.317949 0.01 . .
5 Fe 4c 0.250000 0.640960 0.560256 0.74 . .
6 Fe 4c 0.750000 0.359040 0.439744 0.74 . .
7 Fe 4c 0.750000 0.859040 0.060256 0.74 . .
8 Fe 4c 0.250000 0.140960 0.939744 0.74 . .
9 Si 4c 0.250000 0.771710 0.877810 -0.01 . .
10 Si 4c 0.750000 0.228290 0.122190 -0.01 . .
11 Si 4c 0.750000 0.728290 0.377810 -0.01 . .
12 Si 4c 0.250000 0.271710 0.622190 -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 Nb 4c 2 Nb 4c 4.06 .
1 Nb 4c 3 Nb 4c 5.02 .
1 Nb 4c 4 Nb 4c 2.08 .
1 Nb 4c 5 Fe 4c 2.73 .
1 Nb 4c 6 Fe 4c 3.67 .
1 Nb 4c 7 Fe 4c 3.46 .
1 Nb 4c 8 Fe 4c 2.23 .
1 Nb 4c 9 Si 4c 2.35 .
1 Nb 4c 10 Si 4c 3.33 .
1 Nb 4c 11 Si 4c 3.50 .
1 Nb 4c 12 Si 4c 3.27 .
2 Nb 4c 3 Nb 4c 2.08 .
2 Nb 4c 4 Nb 4c 5.02 .
2 Nb 4c 5 Fe 4c 3.67 .
2 Nb 4c 6 Fe 4c 2.73 .
2 Nb 4c 7 Fe 4c 2.23 .
2 Nb 4c 8 Fe 4c 3.46 .
2 Nb 4c 9 Si 4c 3.33 .
2 Nb 4c 10 Si 4c 2.35 .
2 Nb 4c 11 Si 4c 3.27 .
2 Nb 4c 12 Si 4c 3.50 .
3 Nb 4c 4 Nb 4c 4.06 .
3 Nb 4c 5 Fe 4c 3.46 .
3 Nb 4c 6 Fe 4c 2.23 .
3 Nb 4c 7 Fe 4c 2.73 .
3 Nb 4c 8 Fe 4c 3.67 .
3 Nb 4c 9 Si 4c 3.50 .
3 Nb 4c 10 Si 4c 3.27 .
3 Nb 4c 11 Si 4c 2.35 .
3 Nb 4c 12 Si 4c 3.33 .
4 Nb 4c 5 Fe 4c 2.23 .
4 Nb 4c 6 Fe 4c 3.46 .
4 Nb 4c 7 Fe 4c 3.67 .
4 Nb 4c 8 Fe 4c 2.73 .
4 Nb 4c 9 Si 4c 3.27 .
4 Nb 4c 10 Si 4c 3.50 .
4 Nb 4c 11 Si 4c 3.33 .
4 Nb 4c 12 Si 4c 2.35 .
5 Fe 4c 6 Fe 4c 3.39 .
5 Fe 4c 7 Fe 4c 4.80 .
5 Fe 4c 8 Fe 4c 3.27 .
5 Fe 4c 9 Si 4c 2.32 .
5 Fe 4c 10 Si 4c 4.67 .
5 Fe 4c 11 Si 4c 3.39 .
5 Fe 4c 12 Si 4c 1.43 .
6 Fe 4c 7 Fe 4c 3.27 .
6 Fe 4c 8 Fe 4c 4.80 .
6 Fe 4c 9 Si 4c 4.67 .
6 Fe 4c 10 Si 4c 2.32 .
6 Fe 4c 11 Si 4c 1.43 .
6 Fe 4c 12 Si 4c 3.39 .
7 Fe 4c 8 Fe 4c 3.39 .
7 Fe 4c 9 Si 4c 3.39 .
7 Fe 4c 10 Si 4c 1.43 .
7 Fe 4c 11 Si 4c 2.32 .
7 Fe 4c 12 Si 4c 4.67 .
8 Fe 4c 9 Si 4c 1.43 .
8 Fe 4c 10 Si 4c 3.39 .
8 Fe 4c 11 Si 4c 4.67 .
8 Fe 4c 12 Si 4c 2.32 .
9 Si 4c 10 Si 4c 3.95 .
9 Si 4c 11 Si 4c 4.74 .
9 Si 4c 12 Si 4c 2.59 .
10 Si 4c 11 Si 4c 2.59 .
10 Si 4c 12 Si 4c 4.74 .
11 Si 4c 12 Si 4c 3.95 .
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-1209887
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