Material:

Y(Fe5Si)2

ID:

MMD-2193

Explore database:

Compounds with the same formula: Y(Fe5Si)2 (1 entry found)
Compounds with the same elements: Y-Fe-Si (8 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

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Y(Fe5Si)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

4.7516

b (Å)

8.3023

c (Å)

8.3595

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

329.774

Density (g/cm3)

7.085

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-251.5 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: Y(Fe5Si)2

1 entry found

Compounds with the same elements: Y-Fe-Si

8 entries found

Binary compounds in Y-Fe system

10 entries found

Binary compounds in Y-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

40.49 μB/cell

Averaged magnetic moment

1.56 μB/atom

Magnetic polarization, Js = μ0Ms

1.43 T (= 1138.0 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 Y 2c 0.000000 0.000000 0.500000 -0.19 . .
2 Y 2c 0.500000 0.500000 0.000000 -0.19 . .
3 Fe 8k 0.250000 0.250000 0.250000 1.85 . .
4 Fe 8k 0.750000 0.750000 0.750000 1.85 . .
5 Fe 8k 0.750000 0.750000 0.250000 1.85 . .
6 Fe 8k 0.250000 0.250000 0.750000 1.85 . .
7 Fe 8k 0.250000 0.750000 0.750000 1.85 . .
8 Fe 8k 0.750000 0.250000 0.250000 1.85 . .
9 Fe 8k 0.750000 0.250000 0.750000 1.85 . .
10 Fe 8k 0.250000 0.750000 0.250000 1.85 . .
11 Fe 4i 0.000000 0.000000 0.138435 2.32 . .
12 Fe 4i 0.000000 0.000000 0.861565 2.32 . .
13 Fe 4i 0.500000 0.500000 0.638435 2.32 . .
14 Fe 4i 0.500000 0.500000 0.361565 2.32 . .
15 Fe 4g 0.000000 0.289749 0.000000 2.15 . .
16 Fe 4g 0.000000 0.710251 0.000000 2.15 . .
17 Fe 4g 0.500000 0.789749 0.500000 2.15 . .
18 Fe 4g 0.500000 0.210251 0.500000 2.15 . .
19 Fe 4h 0.000000 0.354883 0.500000 2.34 . .
20 Fe 4h 0.000000 0.645117 0.500000 2.34 . .
21 Fe 4h 0.500000 0.854883 0.000000 2.34 . .
22 Fe 4h 0.500000 0.145117 0.000000 2.34 . .
23 Si 4j 0.000000 0.500000 0.235616 -0.10 . .
24 Si 4j 0.000000 0.500000 0.764384 -0.10 . .
25 Si 4j 0.500000 0.000000 0.735616 -0.10 . .
26 Si 4j 0.500000 0.000000 0.264384 -0.10 . .
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 Y 2c 2 Y 2c 6.35 .
1 Y 2c 3 Fe 8k 3.18 .
1 Y 2c 4 Fe 8k 3.18 .
1 Y 2c 5 Fe 8k 3.18 .
1 Y 2c 6 Fe 8k 3.18 .
1 Y 2c 7 Fe 8k 3.18 .
1 Y 2c 8 Fe 8k 3.18 .
1 Y 2c 9 Fe 8k 3.18 .
1 Y 2c 10 Fe 8k 3.18 .
1 Y 2c 11 Fe 4i 3.02 .
1 Y 2c 12 Fe 4i 3.02 .
1 Y 2c 13 Fe 4i 4.92 .
1 Y 2c 14 Fe 4i 4.92 .
1 Y 2c 15 Fe 4g 4.82 .
1 Y 2c 16 Fe 4g 4.82 .
1 Y 2c 17 Fe 4g 2.95 .
1 Y 2c 18 Fe 4g 2.95 .
1 Y 2c 19 Fe 4h 2.95 .
1 Y 2c 20 Fe 4h 2.95 .
1 Y 2c 21 Fe 4h 4.96 .
1 Y 2c 22 Fe 4h 4.96 .
1 Y 2c 23 Si 4j 4.70 .
1 Y 2c 24 Si 4j 4.70 .
1 Y 2c 25 Si 4j 3.09 .
1 Y 2c 26 Si 4j 3.09 .
2 Y 2c 3 Fe 8k 3.18 .
2 Y 2c 4 Fe 8k 3.18 .
2 Y 2c 5 Fe 8k 3.18 .
2 Y 2c 6 Fe 8k 3.18 .
2 Y 2c 7 Fe 8k 3.18 .
2 Y 2c 8 Fe 8k 3.18 .
2 Y 2c 9 Fe 8k 3.18 .
2 Y 2c 10 Fe 8k 3.18 .
2 Y 2c 11 Fe 4i 4.92 .
2 Y 2c 12 Fe 4i 4.92 .
2 Y 2c 13 Fe 4i 3.02 .
2 Y 2c 14 Fe 4i 3.02 .
2 Y 2c 15 Fe 4g 2.95 .
2 Y 2c 16 Fe 4g 2.95 .
2 Y 2c 17 Fe 4g 4.82 .
2 Y 2c 18 Fe 4g 4.82 .
2 Y 2c 19 Fe 4h 4.96 .
2 Y 2c 20 Fe 4h 4.96 .
2 Y 2c 21 Fe 4h 2.95 .
2 Y 2c 22 Fe 4h 2.95 .
2 Y 2c 23 Si 4j 3.09 .
2 Y 2c 24 Si 4j 3.09 .
2 Y 2c 25 Si 4j 4.70 .
2 Y 2c 26 Si 4j 4.70 .
3 Fe 8k 4 Fe 8k 6.35 .
3 Fe 8k 5 Fe 8k 4.78 .
3 Fe 8k 6 Fe 8k 4.18 .
3 Fe 8k 7 Fe 8k 5.89 .
3 Fe 8k 8 Fe 8k 2.38 .
3 Fe 8k 9 Fe 8k 4.81 .
3 Fe 8k 10 Fe 8k 4.15 .
3 Fe 8k 11 Fe 4i 2.57 .
3 Fe 8k 12 Fe 4i 4.03 .
3 Fe 8k 13 Fe 4i 4.03 .
3 Fe 8k 14 Fe 4i 2.57 .
3 Fe 8k 15 Fe 4g 2.43 .
3 Fe 8k 16 Fe 4g 4.51 .
3 Fe 8k 17 Fe 4g 4.51 .
3 Fe 8k 18 Fe 4g 2.43 .
3 Fe 8k 19 Fe 4h 2.56 .
3 Fe 8k 20 Fe 4h 4.07 .
3 Fe 8k 21 Fe 4h 4.07 .
3 Fe 8k 22 Fe 4h 2.56 .
3 Fe 8k 23 Si 4j 2.39 .
3 Fe 8k 24 Si 4j 4.71 .
3 Fe 8k 25 Si 4j 4.71 .
3 Fe 8k 26 Si 4j 2.39 .
4 Fe 8k 5 Fe 8k 4.18 .
4 Fe 8k 6 Fe 8k 4.78 .
4 Fe 8k 7 Fe 8k 2.38 .
4 Fe 8k 8 Fe 8k 5.89 .
4 Fe 8k 9 Fe 8k 4.15 .
4 Fe 8k 10 Fe 8k 4.81 .
4 Fe 8k 11 Fe 4i 4.03 .
4 Fe 8k 12 Fe 4i 2.57 .
4 Fe 8k 13 Fe 4i 2.57 .
4 Fe 8k 14 Fe 4i 4.03 .
4 Fe 8k 15 Fe 4g 4.51 .
4 Fe 8k 16 Fe 4g 2.43 .
4 Fe 8k 17 Fe 4g 2.43 .
4 Fe 8k 18 Fe 4g 4.51 .
4 Fe 8k 19 Fe 4h 4.07 .
4 Fe 8k 20 Fe 4h 2.56 .
4 Fe 8k 21 Fe 4h 2.56 .
4 Fe 8k 22 Fe 4h 4.07 .
4 Fe 8k 23 Si 4j 4.71 .
4 Fe 8k 24 Si 4j 2.39 .
4 Fe 8k 25 Si 4j 2.39 .
4 Fe 8k 26 Si 4j 4.71 .
5 Fe 8k 6 Fe 8k 6.35 .
5 Fe 8k 7 Fe 8k 4.81 .
5 Fe 8k 8 Fe 8k 4.15 .
5 Fe 8k 9 Fe 8k 5.89 .
5 Fe 8k 10 Fe 8k 2.38 .
5 Fe 8k 11 Fe 4i 2.57 .
5 Fe 8k 12 Fe 4i 4.03 .
5 Fe 8k 13 Fe 4i 4.03 .
5 Fe 8k 14 Fe 4i 2.57 .
5 Fe 8k 15 Fe 4g 4.51 .
5 Fe 8k 16 Fe 4g 2.43 .
5 Fe 8k 17 Fe 4g 2.43 .
5 Fe 8k 18 Fe 4g 4.51 .
5 Fe 8k 19 Fe 4h 4.07 .
5 Fe 8k 20 Fe 4h 2.56 .
5 Fe 8k 21 Fe 4h 2.56 .
5 Fe 8k 22 Fe 4h 4.07 .
5 Fe 8k 23 Si 4j 2.39 .
5 Fe 8k 24 Si 4j 4.71 .
5 Fe 8k 25 Si 4j 4.71 .
5 Fe 8k 26 Si 4j 2.39 .
6 Fe 8k 7 Fe 8k 4.15 .
6 Fe 8k 8 Fe 8k 4.81 .
6 Fe 8k 9 Fe 8k 2.38 .
6 Fe 8k 10 Fe 8k 5.89 .
6 Fe 8k 11 Fe 4i 4.03 .
6 Fe 8k 12 Fe 4i 2.57 .
6 Fe 8k 13 Fe 4i 2.57 .
6 Fe 8k 14 Fe 4i 4.03 .
6 Fe 8k 15 Fe 4g 2.43 .
6 Fe 8k 16 Fe 4g 4.51 .
6 Fe 8k 17 Fe 4g 4.51 .
6 Fe 8k 18 Fe 4g 2.43 .
6 Fe 8k 19 Fe 4h 2.56 .
6 Fe 8k 20 Fe 4h 4.07 .
6 Fe 8k 21 Fe 4h 4.07 .
6 Fe 8k 22 Fe 4h 2.56 .
6 Fe 8k 23 Si 4j 4.71 .
6 Fe 8k 24 Si 4j 2.39 .
6 Fe 8k 25 Si 4j 2.39 .
6 Fe 8k 26 Si 4j 4.71 .
7 Fe 8k 8 Fe 8k 6.35 .
7 Fe 8k 9 Fe 8k 4.78 .
7 Fe 8k 10 Fe 8k 4.18 .
7 Fe 8k 11 Fe 4i 4.03 .
7 Fe 8k 12 Fe 4i 2.57 .
7 Fe 8k 13 Fe 4i 2.57 .
7 Fe 8k 14 Fe 4i 4.03 .
7 Fe 8k 15 Fe 4g 4.51 .
7 Fe 8k 16 Fe 4g 2.43 .
7 Fe 8k 17 Fe 4g 2.43 .
7 Fe 8k 18 Fe 4g 4.51 .
7 Fe 8k 19 Fe 4h 4.07 .
7 Fe 8k 20 Fe 4h 2.56 .
7 Fe 8k 21 Fe 4h 2.56 .
7 Fe 8k 22 Fe 4h 4.07 .
7 Fe 8k 23 Si 4j 4.71 .
7 Fe 8k 24 Si 4j 2.39 .
7 Fe 8k 25 Si 4j 2.39 .
7 Fe 8k 26 Si 4j 4.71 .
8 Fe 8k 9 Fe 8k 4.18 .
8 Fe 8k 10 Fe 8k 4.78 .
8 Fe 8k 11 Fe 4i 2.57 .
8 Fe 8k 12 Fe 4i 4.03 .
8 Fe 8k 13 Fe 4i 4.03 .
8 Fe 8k 14 Fe 4i 2.57 .
8 Fe 8k 15 Fe 4g 2.43 .
8 Fe 8k 16 Fe 4g 4.51 .
8 Fe 8k 17 Fe 4g 4.51 .
8 Fe 8k 18 Fe 4g 2.43 .
8 Fe 8k 19 Fe 4h 2.56 .
8 Fe 8k 20 Fe 4h 4.07 .
8 Fe 8k 21 Fe 4h 4.07 .
8 Fe 8k 22 Fe 4h 2.56 .
8 Fe 8k 23 Si 4j 2.39 .
8 Fe 8k 24 Si 4j 4.71 .
8 Fe 8k 25 Si 4j 4.71 .
8 Fe 8k 26 Si 4j 2.39 .
9 Fe 8k 10 Fe 8k 6.35 .
9 Fe 8k 11 Fe 4i 4.03 .
9 Fe 8k 12 Fe 4i 2.57 .
9 Fe 8k 13 Fe 4i 2.57 .
9 Fe 8k 14 Fe 4i 4.03 .
9 Fe 8k 15 Fe 4g 2.43 .
9 Fe 8k 16 Fe 4g 4.51 .
9 Fe 8k 17 Fe 4g 4.51 .
9 Fe 8k 18 Fe 4g 2.43 .
9 Fe 8k 19 Fe 4h 2.56 .
9 Fe 8k 20 Fe 4h 4.07 .
9 Fe 8k 21 Fe 4h 4.07 .
9 Fe 8k 22 Fe 4h 2.56 .
9 Fe 8k 23 Si 4j 4.71 .
9 Fe 8k 24 Si 4j 2.39 .
9 Fe 8k 25 Si 4j 2.39 .
9 Fe 8k 26 Si 4j 4.71 .
10 Fe 8k 11 Fe 4i 2.57 .
10 Fe 8k 12 Fe 4i 4.03 .
10 Fe 8k 13 Fe 4i 4.03 .
10 Fe 8k 14 Fe 4i 2.57 .
10 Fe 8k 15 Fe 4g 4.51 .
10 Fe 8k 16 Fe 4g 2.43 .
10 Fe 8k 17 Fe 4g 2.43 .
10 Fe 8k 18 Fe 4g 4.51 .
10 Fe 8k 19 Fe 4h 4.07 .
10 Fe 8k 20 Fe 4h 2.56 .
10 Fe 8k 21 Fe 4h 2.56 .
10 Fe 8k 22 Fe 4h 4.07 .
10 Fe 8k 23 Si 4j 2.39 .
10 Fe 8k 24 Si 4j 4.71 .
10 Fe 8k 25 Si 4j 4.71 .
10 Fe 8k 26 Si 4j 2.39 .
11 Fe 4i 12 Fe 4i 2.31 .
11 Fe 4i 13 Fe 4i 6.35 .
11 Fe 4i 14 Fe 4i 5.13 .
11 Fe 4i 15 Fe 4g 2.67 .
11 Fe 4i 16 Fe 4g 2.67 .
11 Fe 4i 17 Fe 4g 4.22 .
11 Fe 4i 18 Fe 4g 4.22 .
11 Fe 4i 19 Fe 4h 4.22 .
11 Fe 4i 20 Fe 4h 4.22 .
11 Fe 4i 21 Fe 4h 2.90 .
11 Fe 4i 22 Fe 4h 2.90 .
11 Fe 4i 23 Si 4j 4.23 .
11 Fe 4i 24 Si 4j 5.20 .
11 Fe 4i 25 Si 4j 4.12 .
11 Fe 4i 26 Si 4j 2.60 .
12 Fe 4i 13 Fe 4i 5.13 .
12 Fe 4i 14 Fe 4i 6.35 .
12 Fe 4i 15 Fe 4g 2.67 .
12 Fe 4i 16 Fe 4g 2.67 .
12 Fe 4i 17 Fe 4g 4.22 .
12 Fe 4i 18 Fe 4g 4.22 .
12 Fe 4i 19 Fe 4h 4.22 .
12 Fe 4i 20 Fe 4h 4.22 .
12 Fe 4i 21 Fe 4h 2.90 .
12 Fe 4i 22 Fe 4h 2.90 .
12 Fe 4i 23 Si 4j 5.20 .
12 Fe 4i 24 Si 4j 4.23 .
12 Fe 4i 25 Si 4j 2.60 .
12 Fe 4i 26 Si 4j 4.12 .
13 Fe 4i 14 Fe 4i 2.31 .
13 Fe 4i 15 Fe 4g 4.22 .
13 Fe 4i 16 Fe 4g 4.22 .
13 Fe 4i 17 Fe 4g 2.67 .
13 Fe 4i 18 Fe 4g 2.67 .
13 Fe 4i 19 Fe 4h 2.90 .
13 Fe 4i 20 Fe 4h 2.90 .
13 Fe 4i 21 Fe 4h 4.22 .
13 Fe 4i 22 Fe 4h 4.22 .
13 Fe 4i 23 Si 4j 4.12 .
13 Fe 4i 24 Si 4j 2.60 .
13 Fe 4i 25 Si 4j 4.23 .
13 Fe 4i 26 Si 4j 5.20 .
14 Fe 4i 15 Fe 4g 4.22 .
14 Fe 4i 16 Fe 4g 4.22 .
14 Fe 4i 17 Fe 4g 2.67 .
14 Fe 4i 18 Fe 4g 2.67 .
14 Fe 4i 19 Fe 4h 2.90 .
14 Fe 4i 20 Fe 4h 2.90 .
14 Fe 4i 21 Fe 4h 4.22 .
14 Fe 4i 22 Fe 4h 4.22 .
14 Fe 4i 23 Si 4j 2.60 .
14 Fe 4i 24 Si 4j 4.12 .
14 Fe 4i 25 Si 4j 5.20 .
14 Fe 4i 26 Si 4j 4.23 .
15 Fe 4g 16 Fe 4g 3.49 .
15 Fe 4g 17 Fe 4g 6.35 .
15 Fe 4g 18 Fe 4g 4.85 .
15 Fe 4g 19 Fe 4h 4.21 .
15 Fe 4g 20 Fe 4h 5.12 .
15 Fe 4g 21 Fe 4h 4.32 .
15 Fe 4g 22 Fe 4h 2.66 .
15 Fe 4g 23 Si 4j 2.63 .
15 Fe 4g 24 Si 4j 2.63 .
15 Fe 4g 25 Si 4j 4.04 .
15 Fe 4g 26 Si 4j 4.04 .
16 Fe 4g 17 Fe 4g 4.85 .
16 Fe 4g 18 Fe 4g 6.35 .
16 Fe 4g 19 Fe 4h 5.12 .
16 Fe 4g 20 Fe 4h 4.21 .
16 Fe 4g 21 Fe 4h 2.66 .
16 Fe 4g 22 Fe 4h 4.32 .
16 Fe 4g 23 Si 4j 2.63 .
16 Fe 4g 24 Si 4j 2.63 .
16 Fe 4g 25 Si 4j 4.04 .
16 Fe 4g 26 Si 4j 4.04 .
17 Fe 4g 18 Fe 4g 3.49 .
17 Fe 4g 19 Fe 4h 4.32 .
17 Fe 4g 20 Fe 4h 2.66 .
17 Fe 4g 21 Fe 4h 4.21 .
17 Fe 4g 22 Fe 4h 5.12 .
17 Fe 4g 23 Si 4j 4.04 .
17 Fe 4g 24 Si 4j 4.04 .
17 Fe 4g 25 Si 4j 2.63 .
17 Fe 4g 26 Si 4j 2.63 .
18 Fe 4g 19 Fe 4h 2.66 .
18 Fe 4g 20 Fe 4h 4.32 .
18 Fe 4g 21 Fe 4h 5.12 .
18 Fe 4g 22 Fe 4h 4.21 .
18 Fe 4g 23 Si 4j 4.04 .
18 Fe 4g 24 Si 4j 4.04 .
18 Fe 4g 25 Si 4j 2.63 .
18 Fe 4g 26 Si 4j 2.63 .
19 Fe 4h 20 Fe 4h 2.41 .
19 Fe 4h 21 Fe 4h 6.35 .
19 Fe 4h 22 Fe 4h 5.11 .
19 Fe 4h 23 Si 4j 2.52 .
19 Fe 4h 24 Si 4j 2.52 .
19 Fe 4h 25 Si 4j 4.27 .
19 Fe 4h 26 Si 4j 4.27 .
20 Fe 4h 21 Fe 4h 5.11 .
20 Fe 4h 22 Fe 4h 6.35 .
20 Fe 4h 23 Si 4j 2.52 .
20 Fe 4h 24 Si 4j 2.52 .
20 Fe 4h 25 Si 4j 4.27 .
20 Fe 4h 26 Si 4j 4.27 .
21 Fe 4h 22 Fe 4h 2.41 .
21 Fe 4h 23 Si 4j 4.27 .
21 Fe 4h 24 Si 4j 4.27 .
21 Fe 4h 25 Si 4j 2.52 .
21 Fe 4h 26 Si 4j 2.52 .
22 Fe 4h 23 Si 4j 4.27 .
22 Fe 4h 24 Si 4j 4.27 .
22 Fe 4h 25 Si 4j 2.52 .
22 Fe 4h 26 Si 4j 2.52 .
23 Si 4j 24 Si 4j 3.94 .
23 Si 4j 25 Si 4j 6.35 .
23 Si 4j 26 Si 4j 4.79 .
24 Si 4j 25 Si 4j 4.79 .
24 Si 4j 26 Si 4j 6.35 .
25 Si 4j 26 Si 4j 3.94 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1216179
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