Material:

Al2(FeSi)3

ID:

MMD-2365

Explore database:

Compounds with the same formula: Al2(FeSi)3 (1 entry 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Al2(FeSi)3

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

4.6043

b (Å)

6.3277

c (Å)

7.4612

α (deg.)

101.900

β (deg.)

106.778

γ (deg.)

100.608

Volume (Å3)

196.646

Density (g/cm3)

5.164

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-479.7 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: Al2(FeSi)3

1 entry 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 2i 0.413672 0.675091 0.050944 -0.00 . .
2 Al 2i 0.947109 0.354730 0.727390 0.00 . .
3 Al 2i 0.052891 0.645270 0.272610 0.00 . .
4 Al 2i 0.586328 0.324909 0.949056 -0.00 . .
5 Fe 2i 0.635108 0.971811 0.767327 0.00 . .
6 Fe 2i 0.364892 0.028189 0.232673 0.00 . .
7 Fe 2i 0.864878 0.682089 0.943280 -0.00 . .
8 Fe 2i 0.135122 0.317911 0.056720 -0.00 . .
9 Fe 2i 0.960221 0.707596 0.584437 -0.00 . .
10 Fe 2i 0.039779 0.292404 0.415563 -0.00 . .
11 Si 2i 0.543063 0.413038 0.347819 0.00 . .
12 Si 2i 0.275790 0.042529 0.532891 -0.00 . .
13 Si 2i 0.456937 0.586962 0.652181 0.00 . .
14 Si 2i 0.820819 0.023673 0.113773 -0.00 . .
15 Si 2i 0.179181 0.976327 0.886227 -0.00 . .
16 Si 2i 0.724210 0.957471 0.467109 -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 2i 2 Al 2i 2.82 .
1 Al 2i 3 Al 2i 2.67 .
1 Al 2i 4 Al 2i 2.53 .
1 Al 2i 5 Fe 2i 3.35 .
1 Al 2i 6 Fe 2i 2.45 .
1 Al 2i 7 Fe 2i 2.43 .
1 Al 2i 8 Fe 2i 2.40 .
1 Al 2i 9 Fe 2i 3.57 .
1 Al 2i 10 Fe 2i 4.23 .
1 Al 2i 11 Si 2i 3.02 .
1 Al 2i 12 Si 2i 4.14 .
1 Al 2i 13 Si 2i 2.98 .
1 Al 2i 14 Si 2i 2.48 .
1 Al 2i 15 Si 2i 2.70 .
1 Al 2i 16 Si 2i 3.01 .
2 Al 2i 3 Al 2i 3.95 .
2 Al 2i 4 Al 2i 2.67 .
2 Al 2i 5 Fe 2i 2.70 .
2 Al 2i 6 Fe 2i 3.77 .
2 Al 2i 7 Fe 2i 2.51 .
2 Al 2i 8 Fe 2i 2.43 .
2 Al 2i 9 Fe 2i 2.66 .
2 Al 2i 10 Fe 2i 2.45 .
2 Al 2i 11 Si 2i 3.04 .
2 Al 2i 12 Si 2i 3.08 .
2 Al 2i 13 Si 2i 2.80 .
2 Al 2i 14 Si 2i 4.01 .
2 Al 2i 15 Si 2i 3.11 .
2 Al 2i 16 Si 2i 2.65 .
3 Al 2i 4 Al 2i 2.82 .
3 Al 2i 5 Fe 2i 3.77 .
3 Al 2i 6 Fe 2i 2.70 .
3 Al 2i 7 Fe 2i 2.43 .
3 Al 2i 8 Fe 2i 2.51 .
3 Al 2i 9 Fe 2i 2.45 .
3 Al 2i 10 Fe 2i 2.66 .
3 Al 2i 11 Si 2i 2.80 .
3 Al 2i 12 Si 2i 2.65 .
3 Al 2i 13 Si 2i 3.04 .
3 Al 2i 14 Si 2i 3.11 .
3 Al 2i 15 Si 2i 4.01 .
3 Al 2i 16 Si 2i 3.08 .
4 Al 2i 5 Fe 2i 2.45 .
4 Al 2i 6 Fe 2i 3.35 .
4 Al 2i 7 Fe 2i 2.40 .
4 Al 2i 8 Fe 2i 2.43 .
4 Al 2i 9 Fe 2i 4.23 .
4 Al 2i 10 Fe 2i 3.57 .
4 Al 2i 11 Si 2i 2.98 .
4 Al 2i 12 Si 2i 3.01 .
4 Al 2i 13 Si 2i 3.02 .
4 Al 2i 14 Si 2i 2.70 .
4 Al 2i 15 Si 2i 2.48 .
4 Al 2i 16 Si 2i 4.14 .
5 Fe 2i 6 Fe 2i 3.93 .
5 Fe 2i 7 Fe 2i 2.67 .
5 Fe 2i 8 Fe 2i 2.84 .
5 Fe 2i 9 Fe 2i 2.84 .
5 Fe 2i 10 Fe 2i 4.25 .
5 Fe 2i 11 Si 2i 4.07 .
5 Fe 2i 12 Si 2i 2.22 .
5 Fe 2i 13 Si 2i 2.31 .
5 Fe 2i 14 Si 2i 2.41 .
5 Fe 2i 15 Si 2i 2.40 .
5 Fe 2i 16 Si 2i 2.38 .
6 Fe 2i 7 Fe 2i 2.84 .
6 Fe 2i 8 Fe 2i 2.67 .
6 Fe 2i 9 Fe 2i 4.25 .
6 Fe 2i 10 Fe 2i 2.84 .
6 Fe 2i 11 Si 2i 2.31 .
6 Fe 2i 12 Si 2i 2.38 .
6 Fe 2i 13 Si 2i 4.07 .
6 Fe 2i 14 Si 2i 2.40 .
6 Fe 2i 15 Si 2i 2.41 .
6 Fe 2i 16 Si 2i 2.22 .
7 Fe 2i 8 Fe 2i 2.97 .
7 Fe 2i 9 Fe 2i 2.87 .
7 Fe 2i 10 Fe 2i 4.43 .
7 Fe 2i 11 Si 2i 4.12 .
7 Fe 2i 12 Si 2i 4.20 .
7 Fe 2i 13 Si 2i 2.30 .
7 Fe 2i 14 Si 2i 2.35 .
7 Fe 2i 15 Si 2i 2.33 .
7 Fe 2i 16 Si 2i 4.21 .
8 Fe 2i 9 Fe 2i 4.43 .
8 Fe 2i 10 Fe 2i 2.87 .
8 Fe 2i 11 Si 2i 2.30 .
8 Fe 2i 12 Si 2i 4.21 .
8 Fe 2i 13 Si 2i 4.12 .
8 Fe 2i 14 Si 2i 2.33 .
8 Fe 2i 15 Si 2i 2.35 .
8 Fe 2i 16 Si 2i 4.20 .
9 Fe 2i 10 Fe 2i 2.81 .
9 Fe 2i 11 Si 2i 2.38 .
9 Fe 2i 12 Si 2i 2.51 .
9 Fe 2i 13 Si 2i 2.49 .
9 Fe 2i 14 Si 2i 4.32 .
9 Fe 2i 15 Si 2i 2.34 .
9 Fe 2i 16 Si 2i 2.26 .
10 Fe 2i 11 Si 2i 2.49 .
10 Fe 2i 12 Si 2i 2.26 .
10 Fe 2i 13 Si 2i 2.38 .
10 Fe 2i 14 Si 2i 2.34 .
10 Fe 2i 15 Si 2i 4.32 .
10 Fe 2i 16 Si 2i 2.51 .
11 Si 2i 12 Si 2i 3.19 .
11 Si 2i 13 Si 2i 2.49 .
11 Si 2i 14 Si 2i 3.38 .
11 Si 2i 15 Si 2i 3.65 .
11 Si 2i 16 Si 2i 3.26 .
12 Si 2i 13 Si 2i 3.26 .
12 Si 2i 14 Si 2i 3.19 .
12 Si 2i 15 Si 2i 2.90 .
12 Si 2i 16 Si 2i 2.38 .
13 Si 2i 14 Si 2i 3.65 .
13 Si 2i 15 Si 2i 3.38 .
13 Si 2i 16 Si 2i 3.19 .
14 Si 2i 15 Si 2i 2.70 .
14 Si 2i 16 Si 2i 2.90 .
15 Si 2i 16 Si 2i 3.19 .
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-29110
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