Material:

Nb4Fe3Si5

ID:

MMD-2224

Explore database:

Compounds with the same formula: Nb4Fe3Si5 (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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Nb4Fe3Si5

The number of formula units per unit cell

2

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

7.6599

b (Å)

4.9458

c (Å)

8.4606

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

320.525

Density (g/cm3)

7.041

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-571.0 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: Nb4Fe3Si5

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

Ferromagnetic

Total magnetic moment

5.69 μB/cell

Averaged magnetic moment

0.24 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 0.000000 0.331704 0.185959 0.04 . .
2 Nb 4c 0.000000 0.665601 0.319232 0.01 . .
3 Nb 4c 0.000000 0.665601 0.680768 0.01 . .
4 Nb 4c 0.000000 0.331704 0.814041 0.04 . .
5 Nb 4c 0.500000 0.831704 0.185959 0.04 . .
6 Nb 4c 0.500000 0.165601 0.319232 0.01 . .
7 Nb 4c 0.500000 0.165601 0.680768 0.01 . .
8 Nb 4c 0.500000 0.831704 0.814041 0.04 . .
9 Fe 4c 0.000000 0.002280 0.254454 0.55 . .
10 Fe 4c 0.000000 0.002280 0.745546 0.55 . .
11 Fe 4c 0.000000 0.830157 0.000000 1.63 . .
12 Fe 4c 0.500000 0.502280 0.254454 0.55 . .
13 Fe 2a 0.500000 0.502280 0.745546 0.55 . .
14 Fe 2a 0.500000 0.330157 0.000000 1.63 . .
15 Si 4d 0.751759 0.584489 0.000000 -0.02 . .
16 Si 4d 0.248241 0.584489 0.000000 -0.02 . .
17 Si 4d 0.000000 0.169283 0.500000 -0.01 . .
18 Si 4d 0.248605 0.416221 0.500000 -0.01 . .
19 Si 2b 0.751395 0.416221 0.500000 -0.01 . .
20 Si 2b 0.251759 0.084489 0.000000 -0.02 . .
21 Si 4e 0.748241 0.084489 0.000000 -0.02 . .
22 Si 4e 0.500000 0.669283 0.500000 -0.01 . .
23 Si 4e 0.748605 0.916221 0.500000 -0.01 . .
24 Si 4e 0.251395 0.916221 0.500000 -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 2.00 .
1 Nb 4c 3 Nb 4c 4.50 .
1 Nb 4c 4 Nb 4c 3.15 .
1 Nb 4c 5 Nb 4c 4.56 .
1 Nb 4c 6 Nb 4c 4.08 .
1 Nb 4c 7 Nb 4c 5.73 .
1 Nb 4c 8 Nb 4c 5.54 .
1 Nb 4c 9 Fe 4c 1.73 .
1 Nb 4c 10 Fe 4c 4.07 .
1 Nb 4c 11 Fe 4c 2.92 .
1 Nb 4c 12 Fe 4c 3.96 .
1 Nb 4c 13 Fe 2a 5.41 .
1 Nb 4c 14 Fe 2a 4.14 .
1 Nb 4c 15 Si 4d 2.77 .
1 Nb 4c 16 Si 4d 2.77 .
1 Nb 4c 17 Si 4d 2.78 .
1 Nb 4c 18 Si 4d 3.30 .
1 Nb 4c 19 Si 2b 3.30 .
1 Nb 4c 20 Si 2b 2.77 .
1 Nb 4c 21 Si 4e 2.77 .
1 Nb 4c 22 Si 4e 4.95 .
1 Nb 4c 23 Si 4e 3.87 .
1 Nb 4c 24 Si 4e 3.87 .
2 Nb 4c 3 Nb 4c 3.06 .
2 Nb 4c 4 Nb 4c 4.50 .
2 Nb 4c 5 Nb 4c 4.08 .
2 Nb 4c 6 Nb 4c 4.56 .
2 Nb 4c 7 Nb 4c 5.49 .
2 Nb 4c 8 Nb 4c 5.73 .
2 Nb 4c 9 Fe 4c 1.75 .
2 Nb 4c 10 Fe 4c 3.97 .
2 Nb 4c 11 Fe 4c 2.82 .
2 Nb 4c 12 Fe 4c 3.95 .
2 Nb 4c 13 Fe 2a 5.32 .
2 Nb 4c 14 Fe 2a 4.97 .
2 Nb 4c 15 Si 4d 3.33 .
2 Nb 4c 16 Si 4d 3.33 .
2 Nb 4c 17 Si 4d 2.89 .
2 Nb 4c 18 Si 4d 2.74 .
2 Nb 4c 19 Si 2b 2.74 .
2 Nb 4c 20 Si 2b 3.91 .
2 Nb 4c 21 Si 4e 3.91 .
2 Nb 4c 22 Si 4e 4.12 .
2 Nb 4c 23 Si 4e 2.75 .
2 Nb 4c 24 Si 4e 2.75 .
3 Nb 4c 4 Nb 4c 2.00 .
3 Nb 4c 5 Nb 4c 5.73 .
3 Nb 4c 6 Nb 4c 5.49 .
3 Nb 4c 7 Nb 4c 4.56 .
3 Nb 4c 8 Nb 4c 4.08 .
3 Nb 4c 9 Fe 4c 3.97 .
3 Nb 4c 10 Fe 4c 1.75 .
3 Nb 4c 11 Fe 4c 2.82 .
3 Nb 4c 12 Fe 4c 5.32 .
3 Nb 4c 13 Fe 2a 3.95 .
3 Nb 4c 14 Fe 2a 4.97 .
3 Nb 4c 15 Si 4d 3.33 .
3 Nb 4c 16 Si 4d 3.33 .
3 Nb 4c 17 Si 4d 2.89 .
3 Nb 4c 18 Si 4d 2.74 .
3 Nb 4c 19 Si 2b 2.74 .
3 Nb 4c 20 Si 2b 3.91 .
3 Nb 4c 21 Si 4e 3.91 .
3 Nb 4c 22 Si 4e 4.12 .
3 Nb 4c 23 Si 4e 2.75 .
3 Nb 4c 24 Si 4e 2.75 .
4 Nb 4c 5 Nb 4c 5.54 .
4 Nb 4c 6 Nb 4c 5.73 .
4 Nb 4c 7 Nb 4c 4.08 .
4 Nb 4c 8 Nb 4c 4.56 .
4 Nb 4c 9 Fe 4c 4.07 .
4 Nb 4c 10 Fe 4c 1.73 .
4 Nb 4c 11 Fe 4c 2.92 .
4 Nb 4c 12 Fe 4c 5.41 .
4 Nb 4c 13 Fe 2a 3.96 .
4 Nb 4c 14 Fe 2a 4.14 .
4 Nb 4c 15 Si 4d 2.77 .
4 Nb 4c 16 Si 4d 2.77 .
4 Nb 4c 17 Si 4d 2.78 .
4 Nb 4c 18 Si 4d 3.30 .
4 Nb 4c 19 Si 2b 3.30 .
4 Nb 4c 20 Si 2b 2.77 .
4 Nb 4c 21 Si 4e 2.77 .
4 Nb 4c 22 Si 4e 4.95 .
4 Nb 4c 23 Si 4e 3.87 .
4 Nb 4c 24 Si 4e 3.87 .
5 Nb 4c 6 Nb 4c 2.00 .
5 Nb 4c 7 Nb 4c 4.50 .
5 Nb 4c 8 Nb 4c 3.15 .
5 Nb 4c 9 Fe 4c 3.96 .
5 Nb 4c 10 Fe 4c 5.41 .
5 Nb 4c 11 Fe 4c 4.14 .
5 Nb 4c 12 Fe 4c 1.73 .
5 Nb 4c 13 Fe 2a 4.07 .
5 Nb 4c 14 Fe 2a 2.92 .
5 Nb 4c 15 Si 4d 2.77 .
5 Nb 4c 16 Si 4d 2.77 .
5 Nb 4c 17 Si 4d 4.95 .
5 Nb 4c 18 Si 4d 3.87 .
5 Nb 4c 19 Si 2b 3.87 .
5 Nb 4c 20 Si 2b 2.77 .
5 Nb 4c 21 Si 4e 2.77 .
5 Nb 4c 22 Si 4e 2.78 .
5 Nb 4c 23 Si 4e 3.30 .
5 Nb 4c 24 Si 4e 3.30 .
6 Nb 4c 7 Nb 4c 3.06 .
6 Nb 4c 8 Nb 4c 4.50 .
6 Nb 4c 9 Fe 4c 3.95 .
6 Nb 4c 10 Fe 4c 5.32 .
6 Nb 4c 11 Fe 4c 4.97 .
6 Nb 4c 12 Fe 4c 1.75 .
6 Nb 4c 13 Fe 2a 3.97 .
6 Nb 4c 14 Fe 2a 2.82 .
6 Nb 4c 15 Si 4d 3.91 .
6 Nb 4c 16 Si 4d 3.91 .
6 Nb 4c 17 Si 4d 4.12 .
6 Nb 4c 18 Si 4d 2.75 .
6 Nb 4c 19 Si 2b 2.75 .
6 Nb 4c 20 Si 2b 3.33 .
6 Nb 4c 21 Si 4e 3.33 .
6 Nb 4c 22 Si 4e 2.89 .
6 Nb 4c 23 Si 4e 2.74 .
6 Nb 4c 24 Si 4e 2.74 .
7 Nb 4c 8 Nb 4c 2.00 .
7 Nb 4c 9 Fe 4c 5.32 .
7 Nb 4c 10 Fe 4c 3.95 .
7 Nb 4c 11 Fe 4c 4.97 .
7 Nb 4c 12 Fe 4c 3.97 .
7 Nb 4c 13 Fe 2a 1.75 .
7 Nb 4c 14 Fe 2a 2.82 .
7 Nb 4c 15 Si 4d 3.91 .
7 Nb 4c 16 Si 4d 3.91 .
7 Nb 4c 17 Si 4d 4.12 .
7 Nb 4c 18 Si 4d 2.75 .
7 Nb 4c 19 Si 2b 2.75 .
7 Nb 4c 20 Si 2b 3.33 .
7 Nb 4c 21 Si 4e 3.33 .
7 Nb 4c 22 Si 4e 2.89 .
7 Nb 4c 23 Si 4e 2.74 .
7 Nb 4c 24 Si 4e 2.74 .
8 Nb 4c 9 Fe 4c 5.41 .
8 Nb 4c 10 Fe 4c 3.96 .
8 Nb 4c 11 Fe 4c 4.14 .
8 Nb 4c 12 Fe 4c 4.07 .
8 Nb 4c 13 Fe 2a 1.73 .
8 Nb 4c 14 Fe 2a 2.92 .
8 Nb 4c 15 Si 4d 2.77 .
8 Nb 4c 16 Si 4d 2.77 .
8 Nb 4c 17 Si 4d 4.95 .
8 Nb 4c 18 Si 4d 3.87 .
8 Nb 4c 19 Si 2b 3.87 .
8 Nb 4c 20 Si 2b 2.77 .
8 Nb 4c 21 Si 4e 2.77 .
8 Nb 4c 22 Si 4e 2.78 .
8 Nb 4c 23 Si 4e 3.30 .
8 Nb 4c 24 Si 4e 3.30 .
9 Fe 4c 10 Fe 4c 4.15 .
9 Fe 4c 11 Fe 4c 2.32 .
9 Fe 4c 12 Fe 4c 4.56 .
9 Fe 4c 13 Fe 2a 6.17 .
9 Fe 4c 14 Fe 2a 4.68 .
9 Fe 4c 15 Si 4d 3.54 .
9 Fe 4c 16 Si 4d 3.54 .
9 Fe 4c 17 Si 4d 2.24 .
9 Fe 4c 18 Si 4d 3.48 .
9 Fe 4c 19 Si 2b 3.48 .
9 Fe 4c 20 Si 2b 2.92 .
9 Fe 4c 21 Si 4e 2.92 .
9 Fe 4c 22 Si 4e 4.66 .
9 Fe 4c 23 Si 4e 2.86 .
9 Fe 4c 24 Si 4e 2.86 .
10 Fe 4c 11 Fe 4c 2.32 .
10 Fe 4c 12 Fe 4c 6.17 .
10 Fe 4c 13 Fe 2a 4.56 .
10 Fe 4c 14 Fe 2a 4.68 .
10 Fe 4c 15 Si 4d 3.54 .
10 Fe 4c 16 Si 4d 3.54 .
10 Fe 4c 17 Si 4d 2.24 .
10 Fe 4c 18 Si 4d 3.48 .
10 Fe 4c 19 Si 2b 3.48 .
10 Fe 4c 20 Si 2b 2.92 .
10 Fe 4c 21 Si 4e 2.92 .
10 Fe 4c 22 Si 4e 4.66 .
10 Fe 4c 23 Si 4e 2.86 .
10 Fe 4c 24 Si 4e 2.86 .
11 Fe 4c 12 Fe 4c 4.68 .
11 Fe 4c 13 Fe 2a 4.68 .
11 Fe 4c 14 Fe 2a 4.56 .
11 Fe 4c 15 Si 4d 2.26 .
11 Fe 4c 16 Si 4d 2.26 .
11 Fe 4c 17 Si 4d 4.55 .
11 Fe 4c 18 Si 4d 5.07 .
11 Fe 4c 19 Si 2b 5.07 .
11 Fe 4c 20 Si 2b 2.30 .
11 Fe 4c 21 Si 4e 2.30 .
11 Fe 4c 22 Si 4e 5.76 .
11 Fe 4c 23 Si 4e 4.67 .
11 Fe 4c 24 Si 4e 4.67 .
12 Fe 4c 13 Fe 2a 4.15 .
12 Fe 4c 14 Fe 2a 2.32 .
12 Fe 4c 15 Si 4d 2.92 .
12 Fe 4c 16 Si 4d 2.92 .
12 Fe 4c 17 Si 4d 4.66 .
12 Fe 4c 18 Si 4d 2.86 .
12 Fe 4c 19 Si 2b 2.86 .
12 Fe 4c 20 Si 2b 3.54 .
12 Fe 4c 21 Si 4e 3.54 .
12 Fe 4c 22 Si 4e 2.24 .
12 Fe 4c 23 Si 4e 3.48 .
12 Fe 4c 24 Si 4e 3.48 .
13 Fe 2a 14 Fe 2a 2.32 .
13 Fe 2a 15 Si 4d 2.92 .
13 Fe 2a 16 Si 4d 2.92 .
13 Fe 2a 17 Si 4d 4.66 .
13 Fe 2a 18 Si 4d 2.86 .
13 Fe 2a 19 Si 2b 2.86 .
13 Fe 2a 20 Si 2b 3.54 .
13 Fe 2a 21 Si 4e 3.54 .
13 Fe 2a 22 Si 4e 2.24 .
13 Fe 2a 23 Si 4e 3.48 .
13 Fe 2a 24 Si 4e 3.48 .
14 Fe 2a 15 Si 4d 2.30 .
14 Fe 2a 16 Si 4d 2.30 .
14 Fe 2a 17 Si 4d 5.76 .
14 Fe 2a 18 Si 4d 4.67 .
14 Fe 2a 19 Si 2b 4.67 .
14 Fe 2a 20 Si 2b 2.26 .
14 Fe 2a 21 Si 4e 2.26 .
14 Fe 2a 22 Si 4e 4.55 .
14 Fe 2a 23 Si 4e 5.07 .
14 Fe 2a 24 Si 4e 5.07 .
15 Si 4d 16 Si 4d 3.80 .
15 Si 4d 17 Si 4d 5.07 .
15 Si 4d 18 Si 4d 5.75 .
15 Si 4d 19 Si 2b 4.31 .
15 Si 4d 20 Si 2b 4.56 .
15 Si 4d 21 Si 4e 2.47 .
15 Si 4d 22 Si 4e 4.67 .
15 Si 4d 23 Si 4e 4.54 .
15 Si 4d 24 Si 4e 5.94 .
16 Si 4d 17 Si 4d 5.07 .
16 Si 4d 18 Si 4d 4.31 .
16 Si 4d 19 Si 2b 5.75 .
16 Si 4d 20 Si 2b 2.47 .
16 Si 4d 21 Si 4e 4.56 .
16 Si 4d 22 Si 4e 4.67 .
16 Si 4d 23 Si 4e 5.94 .
16 Si 4d 24 Si 4e 4.54 .
17 Si 4d 18 Si 4d 2.26 .
17 Si 4d 19 Si 2b 2.26 .
17 Si 4d 20 Si 2b 4.67 .
17 Si 4d 21 Si 4e 4.67 .
17 Si 4d 22 Si 4e 4.56 .
17 Si 4d 23 Si 4e 2.30 .
17 Si 4d 24 Si 4e 2.30 .
18 Si 4d 19 Si 2b 3.81 .
18 Si 4d 20 Si 2b 4.54 .
18 Si 4d 21 Si 4e 5.94 .
18 Si 4d 22 Si 4e 2.30 .
18 Si 4d 23 Si 4e 4.56 .
18 Si 4d 24 Si 4e 2.47 .
19 Si 2b 20 Si 2b 5.94 .
19 Si 2b 21 Si 4e 4.54 .
19 Si 2b 22 Si 4e 2.30 .
19 Si 2b 23 Si 4e 2.47 .
19 Si 2b 24 Si 4e 4.56 .
20 Si 2b 21 Si 4e 3.80 .
20 Si 2b 22 Si 4e 5.07 .
20 Si 2b 23 Si 4e 5.75 .
20 Si 2b 24 Si 4e 4.31 .
21 Si 4e 22 Si 4e 5.07 .
21 Si 4e 23 Si 4e 4.31 .
21 Si 4e 24 Si 4e 5.75 .
22 Si 4e 23 Si 4e 2.26 .
22 Si 4e 24 Si 4e 2.26 .
23 Si 4e 24 Si 4e 3.81 .
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-1220469
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