Material:

Nb4FeSi

ID:

MMD-2357

Explore database:

Compounds with the same formula: Nb4FeSi (1 entry 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

tetragonal

Space group number

124

Hermann-Mauguin

P4/mcc

Hall

-P 4 2c

Point group

4/mmm

Structure data:

Normalized formula

Nb4FeSi

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

3

Structure search

MP

Lattice parameters:

a (Å)

6.1948

b (Å)

6.1948

c (Å)

5.0962

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

195.572

Density (g/cm3)

7.736

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-308.7 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: Nb4FeSi

1 entry 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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 8m 0.152864 0.331538 0.000000 -0.00 . .
2 Nb 8m 0.331538 0.847136 0.000000 -0.00 . .
3 Nb 8m 0.847136 0.668462 0.000000 -0.00 . .
4 Nb 8m 0.668462 0.847136 0.500000 -0.00 . .
5 Nb 8m 0.152864 0.668462 0.500000 -0.00 . .
6 Nb 8m 0.847136 0.331538 0.500000 -0.00 . .
7 Nb 8m 0.668462 0.152864 0.000000 -0.00 . .
8 Nb 8m 0.331538 0.152864 0.500000 -0.00 . .
9 Fe 2a 0.000000 0.000000 0.750000 -0.00 . .
10 Fe 2a 0.000000 0.000000 0.250000 -0.00 . .
11 Si 2c 0.500000 0.500000 0.750000 0.00 . .
12 Si 2c 0.500000 0.500000 0.250000 0.00 . .
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 8m 2 Nb 8m 3.20 .
1 Nb 8m 3 Nb 8m 2.82 .
1 Nb 8m 4 Nb 8m 4.95 .
1 Nb 8m 5 Nb 8m 3.29 .
1 Nb 8m 6 Nb 8m 3.17 .
1 Nb 8m 7 Nb 8m 3.20 .
1 Nb 8m 8 Nb 8m 2.99 .
1 Nb 8m 9 Fe 2a 2.60 .
1 Nb 8m 10 Fe 2a 2.60 .
1 Nb 8m 11 Si 2c 2.71 .
1 Nb 8m 12 Si 2c 2.71 .
2 Nb 8m 3 Nb 8m 3.20 .
2 Nb 8m 4 Nb 8m 3.29 .
2 Nb 8m 5 Nb 8m 2.99 .
2 Nb 8m 6 Nb 8m 4.95 .
2 Nb 8m 7 Nb 8m 2.82 .
2 Nb 8m 8 Nb 8m 3.17 .
2 Nb 8m 9 Fe 2a 2.60 .
2 Nb 8m 10 Fe 2a 2.60 .
2 Nb 8m 11 Si 2c 2.71 .
2 Nb 8m 12 Si 2c 2.71 .
3 Nb 8m 4 Nb 8m 2.99 .
3 Nb 8m 5 Nb 8m 3.17 .
3 Nb 8m 6 Nb 8m 3.29 .
3 Nb 8m 7 Nb 8m 3.20 .
3 Nb 8m 8 Nb 8m 4.95 .
3 Nb 8m 9 Fe 2a 2.60 .
3 Nb 8m 10 Fe 2a 2.60 .
3 Nb 8m 11 Si 2c 2.71 .
3 Nb 8m 12 Si 2c 2.71 .
4 Nb 8m 5 Nb 8m 3.20 .
4 Nb 8m 6 Nb 8m 3.20 .
4 Nb 8m 7 Nb 8m 3.17 .
4 Nb 8m 8 Nb 8m 2.82 .
4 Nb 8m 9 Fe 2a 2.60 .
4 Nb 8m 10 Fe 2a 2.60 .
4 Nb 8m 11 Si 2c 2.71 .
4 Nb 8m 12 Si 2c 2.71 .
5 Nb 8m 6 Nb 8m 2.82 .
5 Nb 8m 7 Nb 8m 4.95 .
5 Nb 8m 8 Nb 8m 3.20 .
5 Nb 8m 9 Fe 2a 2.60 .
5 Nb 8m 10 Fe 2a 2.60 .
5 Nb 8m 11 Si 2c 2.71 .
5 Nb 8m 12 Si 2c 2.71 .
6 Nb 8m 7 Nb 8m 2.99 .
6 Nb 8m 8 Nb 8m 3.20 .
6 Nb 8m 9 Fe 2a 2.60 .
6 Nb 8m 10 Fe 2a 2.60 .
6 Nb 8m 11 Si 2c 2.71 .
6 Nb 8m 12 Si 2c 2.71 .
7 Nb 8m 8 Nb 8m 3.29 .
7 Nb 8m 9 Fe 2a 2.60 .
7 Nb 8m 10 Fe 2a 2.60 .
7 Nb 8m 11 Si 2c 2.71 .
7 Nb 8m 12 Si 2c 2.71 .
8 Nb 8m 9 Fe 2a 2.60 .
8 Nb 8m 10 Fe 2a 2.60 .
8 Nb 8m 11 Si 2c 2.71 .
8 Nb 8m 12 Si 2c 2.71 .
9 Fe 2a 10 Fe 2a 2.55 .
9 Fe 2a 11 Si 2c 4.38 .
9 Fe 2a 12 Si 2c 5.07 .
10 Fe 2a 11 Si 2c 5.07 .
10 Fe 2a 12 Si 2c 4.38 .
11 Si 2c 12 Si 2c 2.55 .
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-22312
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