Material:

Al3FeSi2

ID:

MMD-2381

Explore database:

Compounds with the same formula: Al3FeSi2 (2 entries found)
Compounds with the same elements: Al-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

60

Hermann-Mauguin

Pbcn

Hall

-P 2n 2ab

Point group

mmm

Structure data:

Normalized formula

Al3FeSi2

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.0656

b (Å)

6.0723

c (Å)

9.4836

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

349.297

Density (g/cm3)

3.669

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-256.2 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: Al3FeSi2

2 entries found

Compounds with the same elements: Al-Fe-Si

9 entries found

Binary compounds in Al-Fe system

10 entries found

Binary compounds in Al-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 Al 4a 0.000000 0.000000 0.000000 0.00 . .
2 Al 4a 0.500000 0.500000 0.000000 0.00 . .
3 Al 4a 0.000000 0.000000 0.500000 0.00 . .
4 Al 4a 0.500000 0.500000 0.500000 0.00 . .
5 Al 8d 0.140393 0.633596 0.863790 0.00 . .
6 Al 8d 0.640393 0.866404 0.136210 0.00 . .
7 Al 8d 0.859607 0.633596 0.636210 0.00 . .
8 Al 8d 0.359607 0.866404 0.363790 0.00 . .
9 Al 8d 0.859607 0.366404 0.136210 0.00 . .
10 Al 8d 0.359607 0.133596 0.863790 0.00 . .
11 Al 8d 0.140393 0.366404 0.363790 0.00 . .
12 Al 8d 0.640393 0.133596 0.636210 0.00 . .
13 Fe 4c 0.000000 0.011164 0.250000 -0.00 . .
14 Fe 4c 0.500000 0.488836 0.750000 -0.00 . .
15 Fe 4c 0.000000 0.988836 0.750000 -0.00 . .
16 Fe 4c 0.500000 0.511164 0.250000 -0.00 . .
17 Si 8d 0.162794 0.671170 0.154440 0.00 . .
18 Si 8d 0.662794 0.828830 0.845560 0.00 . .
19 Si 8d 0.837206 0.671170 0.345560 0.00 . .
20 Si 8d 0.337206 0.828830 0.654440 0.00 . .
21 Si 8d 0.837206 0.328830 0.845560 0.00 . .
22 Si 8d 0.337206 0.171170 0.154440 0.00 . .
23 Si 8d 0.162794 0.328830 0.654440 0.00 . .
24 Si 8d 0.662794 0.171170 0.345560 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 Al 4a 2 Al 4a 4.29 .
1 Al 4a 3 Al 4a 4.74 .
1 Al 4a 4 Al 4a 6.40 .
1 Al 4a 5 Al 8d 2.71 .
1 Al 4a 6 Al 8d 2.66 .
1 Al 4a 7 Al 8d 4.19 .
1 Al 4a 8 Al 8d 4.16 .
1 Al 4a 9 Al 8d 2.71 .
1 Al 4a 10 Al 8d 2.66 .
1 Al 4a 11 Al 8d 4.19 .
1 Al 4a 12 Al 8d 4.16 .
1 Al 4a 13 Fe 4c 2.37 .
1 Al 4a 14 Fe 4c 4.86 .
1 Al 4a 15 Fe 4c 2.37 .
1 Al 4a 16 Fe 4c 4.86 .
1 Al 4a 17 Si 8d 2.67 .
1 Al 4a 18 Si 8d 2.72 .
1 Al 4a 19 Si 8d 3.96 .
1 Al 4a 20 Si 8d 4.00 .
1 Al 4a 21 Si 8d 2.67 .
1 Al 4a 22 Si 8d 2.72 .
1 Al 4a 23 Si 8d 3.96 .
1 Al 4a 24 Si 8d 4.00 .
2 Al 4a 3 Al 4a 6.40 .
2 Al 4a 4 Al 4a 4.74 .
2 Al 4a 5 Al 8d 2.66 .
2 Al 4a 6 Al 8d 2.71 .
2 Al 4a 7 Al 8d 4.16 .
2 Al 4a 8 Al 8d 4.19 .
2 Al 4a 9 Al 8d 2.66 .
2 Al 4a 10 Al 8d 2.71 .
2 Al 4a 11 Al 8d 4.16 .
2 Al 4a 12 Al 8d 4.19 .
2 Al 4a 13 Fe 4c 4.86 .
2 Al 4a 14 Fe 4c 2.37 .
2 Al 4a 15 Fe 4c 4.86 .
2 Al 4a 16 Fe 4c 2.37 .
2 Al 4a 17 Si 8d 2.72 .
2 Al 4a 18 Si 8d 2.67 .
2 Al 4a 19 Si 8d 4.00 .
2 Al 4a 20 Si 8d 3.96 .
2 Al 4a 21 Si 8d 2.72 .
2 Al 4a 22 Si 8d 2.67 .
2 Al 4a 23 Si 8d 4.00 .
2 Al 4a 24 Si 8d 3.96 .
3 Al 4a 4 Al 4a 4.29 .
3 Al 4a 5 Al 8d 4.19 .
3 Al 4a 6 Al 8d 4.16 .
3 Al 4a 7 Al 8d 2.71 .
3 Al 4a 8 Al 8d 2.66 .
3 Al 4a 9 Al 8d 4.19 .
3 Al 4a 10 Al 8d 4.16 .
3 Al 4a 11 Al 8d 2.71 .
3 Al 4a 12 Al 8d 2.66 .
3 Al 4a 13 Fe 4c 2.37 .
3 Al 4a 14 Fe 4c 4.86 .
3 Al 4a 15 Fe 4c 2.37 .
3 Al 4a 16 Fe 4c 4.86 .
3 Al 4a 17 Si 8d 3.96 .
3 Al 4a 18 Si 8d 4.00 .
3 Al 4a 19 Si 8d 2.67 .
3 Al 4a 20 Si 8d 2.72 .
3 Al 4a 21 Si 8d 3.96 .
3 Al 4a 22 Si 8d 4.00 .
3 Al 4a 23 Si 8d 2.67 .
3 Al 4a 24 Si 8d 2.72 .
4 Al 4a 5 Al 8d 4.16 .
4 Al 4a 6 Al 8d 4.19 .
4 Al 4a 7 Al 8d 2.66 .
4 Al 4a 8 Al 8d 2.71 .
4 Al 4a 9 Al 8d 4.16 .
4 Al 4a 10 Al 8d 4.19 .
4 Al 4a 11 Al 8d 2.66 .
4 Al 4a 12 Al 8d 2.71 .
4 Al 4a 13 Fe 4c 4.86 .
4 Al 4a 14 Fe 4c 2.37 .
4 Al 4a 15 Fe 4c 4.86 .
4 Al 4a 16 Fe 4c 2.37 .
4 Al 4a 17 Si 8d 4.00 .
4 Al 4a 18 Si 8d 3.96 .
4 Al 4a 19 Si 8d 2.72 .
4 Al 4a 20 Si 8d 2.67 .
4 Al 4a 21 Si 8d 4.00 .
4 Al 4a 22 Si 8d 3.96 .
4 Al 4a 23 Si 8d 2.72 .
4 Al 4a 24 Si 8d 2.67 .
5 Al 8d 6 Al 8d 4.23 .
5 Al 8d 7 Al 8d 2.75 .
5 Al 8d 8 Al 8d 5.12 .
5 Al 8d 9 Al 8d 3.49 .
5 Al 8d 10 Al 8d 3.31 .
5 Al 8d 11 Al 8d 5.01 .
5 Al 8d 12 Al 8d 4.80 .
5 Al 8d 13 Fe 4c 4.40 .
5 Al 8d 14 Fe 4c 2.59 .
5 Al 8d 15 Fe 4c 2.56 .
5 Al 8d 16 Fe 4c 4.33 .
5 Al 8d 17 Si 8d 2.77 .
5 Al 8d 18 Si 8d 3.13 .
5 Al 8d 19 Si 8d 4.93 .
5 Al 8d 20 Si 8d 2.60 .
5 Al 8d 21 Si 8d 2.61 .
5 Al 8d 22 Si 8d 4.11 .
5 Al 8d 23 Si 8d 2.72 .
5 Al 8d 24 Si 8d 6.10 .
6 Al 8d 7 Al 8d 5.12 .
6 Al 8d 8 Al 8d 2.75 .
6 Al 8d 9 Al 8d 3.31 .
6 Al 8d 10 Al 8d 3.49 .
6 Al 8d 11 Al 8d 4.80 .
6 Al 8d 12 Al 8d 5.01 .
6 Al 8d 13 Fe 4c 2.59 .
6 Al 8d 14 Fe 4c 4.40 .
6 Al 8d 15 Fe 4c 4.33 .
6 Al 8d 16 Fe 4c 2.56 .
6 Al 8d 17 Si 8d 3.13 .
6 Al 8d 18 Si 8d 2.77 .
6 Al 8d 19 Si 8d 2.60 .
6 Al 8d 20 Si 8d 4.93 .
6 Al 8d 21 Si 8d 4.11 .
6 Al 8d 22 Si 8d 2.61 .
6 Al 8d 23 Si 8d 6.10 .
6 Al 8d 24 Si 8d 2.72 .
7 Al 8d 8 Al 8d 4.23 .
7 Al 8d 9 Al 8d 5.01 .
7 Al 8d 10 Al 8d 4.80 .
7 Al 8d 11 Al 8d 3.49 .
7 Al 8d 12 Al 8d 3.31 .
7 Al 8d 13 Fe 4c 4.40 .
7 Al 8d 14 Fe 4c 2.59 .
7 Al 8d 15 Fe 4c 2.56 .
7 Al 8d 16 Fe 4c 4.33 .
7 Al 8d 17 Si 8d 4.93 .
7 Al 8d 18 Si 8d 2.60 .
7 Al 8d 19 Si 8d 2.77 .
7 Al 8d 20 Si 8d 3.13 .
7 Al 8d 21 Si 8d 2.72 .
7 Al 8d 22 Si 8d 6.10 .
7 Al 8d 23 Si 8d 2.61 .
7 Al 8d 24 Si 8d 4.11 .
8 Al 8d 9 Al 8d 4.80 .
8 Al 8d 10 Al 8d 5.01 .
8 Al 8d 11 Al 8d 3.31 .
8 Al 8d 12 Al 8d 3.49 .
8 Al 8d 13 Fe 4c 2.59 .
8 Al 8d 14 Fe 4c 4.40 .
8 Al 8d 15 Fe 4c 4.33 .
8 Al 8d 16 Fe 4c 2.56 .
8 Al 8d 17 Si 8d 2.60 .
8 Al 8d 18 Si 8d 4.93 .
8 Al 8d 19 Si 8d 3.13 .
8 Al 8d 20 Si 8d 2.77 .
8 Al 8d 21 Si 8d 6.10 .
8 Al 8d 22 Si 8d 2.72 .
8 Al 8d 23 Si 8d 4.11 .
8 Al 8d 24 Si 8d 2.61 .
9 Al 8d 10 Al 8d 4.23 .
9 Al 8d 11 Al 8d 2.75 .
9 Al 8d 12 Al 8d 5.12 .
9 Al 8d 13 Fe 4c 2.56 .
9 Al 8d 14 Fe 4c 4.33 .
9 Al 8d 15 Fe 4c 4.40 .
9 Al 8d 16 Fe 4c 2.59 .
9 Al 8d 17 Si 8d 2.61 .
9 Al 8d 18 Si 8d 4.11 .
9 Al 8d 19 Si 8d 2.72 .
9 Al 8d 20 Si 8d 6.10 .
9 Al 8d 21 Si 8d 2.77 .
9 Al 8d 22 Si 8d 3.13 .
9 Al 8d 23 Si 8d 4.93 .
9 Al 8d 24 Si 8d 2.60 .
10 Al 8d 11 Al 8d 5.12 .
10 Al 8d 12 Al 8d 2.75 .
10 Al 8d 13 Fe 4c 4.33 .
10 Al 8d 14 Fe 4c 2.56 .
10 Al 8d 15 Fe 4c 2.59 .
10 Al 8d 16 Fe 4c 4.40 .
10 Al 8d 17 Si 8d 4.11 .
10 Al 8d 18 Si 8d 2.61 .
10 Al 8d 19 Si 8d 6.10 .
10 Al 8d 20 Si 8d 2.72 .
10 Al 8d 21 Si 8d 3.13 .
10 Al 8d 22 Si 8d 2.77 .
10 Al 8d 23 Si 8d 2.60 .
10 Al 8d 24 Si 8d 4.93 .
11 Al 8d 12 Al 8d 4.23 .
11 Al 8d 13 Fe 4c 2.56 .
11 Al 8d 14 Fe 4c 4.33 .
11 Al 8d 15 Fe 4c 4.40 .
11 Al 8d 16 Fe 4c 2.59 .
11 Al 8d 17 Si 8d 2.72 .
11 Al 8d 18 Si 8d 6.10 .
11 Al 8d 19 Si 8d 2.61 .
11 Al 8d 20 Si 8d 4.11 .
11 Al 8d 21 Si 8d 4.93 .
11 Al 8d 22 Si 8d 2.60 .
11 Al 8d 23 Si 8d 2.77 .
11 Al 8d 24 Si 8d 3.13 .
12 Al 8d 13 Fe 4c 4.33 .
12 Al 8d 14 Fe 4c 2.56 .
12 Al 8d 15 Fe 4c 2.59 .
12 Al 8d 16 Fe 4c 4.40 .
12 Al 8d 17 Si 8d 6.10 .
12 Al 8d 18 Si 8d 2.72 .
12 Al 8d 19 Si 8d 4.11 .
12 Al 8d 20 Si 8d 2.61 .
12 Al 8d 21 Si 8d 2.60 .
12 Al 8d 22 Si 8d 4.93 .
12 Al 8d 23 Si 8d 3.13 .
12 Al 8d 24 Si 8d 2.77 .
13 Fe 4c 14 Fe 4c 6.33 .
13 Fe 4c 15 Fe 4c 4.74 .
13 Fe 4c 16 Fe 4c 4.29 .
13 Fe 4c 17 Si 8d 2.46 .
13 Fe 4c 18 Si 8d 4.49 .
13 Fe 4c 19 Si 8d 2.46 .
13 Fe 4c 20 Si 8d 4.49 .
13 Fe 4c 21 Si 8d 4.41 .
13 Fe 4c 22 Si 8d 2.44 .
13 Fe 4c 23 Si 8d 4.41 .
13 Fe 4c 24 Si 8d 2.44 .
14 Fe 4c 15 Fe 4c 4.29 .
14 Fe 4c 16 Fe 4c 4.74 .
14 Fe 4c 17 Si 8d 4.49 .
14 Fe 4c 18 Si 8d 2.46 .
14 Fe 4c 19 Si 8d 4.49 .
14 Fe 4c 20 Si 8d 2.46 .
14 Fe 4c 21 Si 8d 2.44 .
14 Fe 4c 22 Si 8d 4.41 .
14 Fe 4c 23 Si 8d 2.44 .
14 Fe 4c 24 Si 8d 4.41 .
15 Fe 4c 16 Fe 4c 6.33 .
15 Fe 4c 17 Si 8d 4.41 .
15 Fe 4c 18 Si 8d 2.44 .
15 Fe 4c 19 Si 8d 4.41 .
15 Fe 4c 20 Si 8d 2.44 .
15 Fe 4c 21 Si 8d 2.46 .
15 Fe 4c 22 Si 8d 4.49 .
15 Fe 4c 23 Si 8d 2.46 .
15 Fe 4c 24 Si 8d 4.49 .
16 Fe 4c 17 Si 8d 2.44 .
16 Fe 4c 18 Si 8d 4.41 .
16 Fe 4c 19 Si 8d 2.44 .
16 Fe 4c 20 Si 8d 4.41 .
16 Fe 4c 21 Si 8d 4.49 .
16 Fe 4c 22 Si 8d 2.46 .
16 Fe 4c 23 Si 8d 4.49 .
16 Fe 4c 24 Si 8d 2.46 .
17 Si 8d 18 Si 8d 4.32 .
17 Si 8d 19 Si 8d 2.68 .
17 Si 8d 20 Si 8d 4.95 .
17 Si 8d 21 Si 8d 4.10 .
17 Si 8d 22 Si 8d 3.22 .
17 Si 8d 23 Si 8d 5.18 .
17 Si 8d 24 Si 8d 4.66 .
18 Si 8d 19 Si 8d 4.95 .
18 Si 8d 20 Si 8d 2.68 .
18 Si 8d 21 Si 8d 3.22 .
18 Si 8d 22 Si 8d 4.10 .
18 Si 8d 23 Si 8d 4.66 .
18 Si 8d 24 Si 8d 5.18 .
19 Si 8d 20 Si 8d 4.32 .
19 Si 8d 21 Si 8d 5.18 .
19 Si 8d 22 Si 8d 4.66 .
19 Si 8d 23 Si 8d 4.10 .
19 Si 8d 24 Si 8d 3.22 .
20 Si 8d 21 Si 8d 4.66 .
20 Si 8d 22 Si 8d 5.18 .
20 Si 8d 23 Si 8d 3.22 .
20 Si 8d 24 Si 8d 4.10 .
21 Si 8d 22 Si 8d 4.32 .
21 Si 8d 23 Si 8d 2.68 .
21 Si 8d 24 Si 8d 4.95 .
22 Si 8d 23 Si 8d 4.95 .
22 Si 8d 24 Si 8d 2.68 .
23 Si 8d 24 Si 8d 4.32 .
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:


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-505229
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: