Material:

Y(Fe2Si)2

ID:

MMD-2106

Explore database:

Compounds with the same formula: Y(Fe2Si)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

tetragonal

Space group number

136

Hermann-Mauguin

P4_2/mnm

Hall

-P 4n 2n

Point group

4/mmm

Structure data:

Normalized formula

Y(Fe2Si)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

7.0847

b (Å)

7.0847

c (Å)

3.7599

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.720

Density (g/cm3)

6.484

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-465.1 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(Fe2Si)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

7.68 μB/cell

Averaged magnetic moment

0.55 μB/atom

Magnetic polarization, Js = μ0Ms

0.47 T (= 374.0 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 2b 0.500000 0.500000 0.000000 -0.10 . .
2 Y 2b 0.000000 0.000000 0.500000 -0.10 . .
3 Fe 8i 0.585700 0.145667 0.500000 1.07 . .
4 Fe 8i 0.414300 0.854333 0.500000 1.07 . .
5 Fe 8i 0.085700 0.354333 0.000000 1.07 . .
6 Fe 8i 0.914300 0.645667 0.000000 1.07 . .
7 Fe 8i 0.145667 0.585700 0.500000 1.07 . .
8 Fe 8i 0.854333 0.414300 0.500000 1.07 . .
9 Fe 8i 0.354333 0.085700 0.000000 1.07 . .
10 Fe 8i 0.645667 0.914300 0.000000 1.07 . .
11 Si 4g 0.719138 0.719138 0.500000 -0.06 . .
12 Si 4g 0.280862 0.280862 0.500000 -0.06 . .
13 Si 4g 0.219138 0.780862 0.000000 -0.06 . .
14 Si 4g 0.780862 0.219138 0.000000 -0.06 . .
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 2b 2 Y 2b 5.35 .
1 Y 2b 3 Fe 8i 3.19 .
1 Y 2b 4 Fe 8i 3.19 .
1 Y 2b 5 Fe 8i 3.11 .
1 Y 2b 6 Fe 8i 3.11 .
1 Y 2b 7 Fe 8i 3.19 .
1 Y 2b 8 Fe 8i 3.19 .
1 Y 2b 9 Fe 8i 3.11 .
1 Y 2b 10 Fe 8i 3.11 .
1 Y 2b 11 Si 4g 2.89 .
1 Y 2b 12 Si 4g 2.89 .
1 Y 2b 13 Si 4g 2.81 .
1 Y 2b 14 Si 4g 2.81 .
2 Y 2b 3 Fe 8i 3.11 .
2 Y 2b 4 Fe 8i 3.11 .
2 Y 2b 5 Fe 8i 3.19 .
2 Y 2b 6 Fe 8i 3.19 .
2 Y 2b 7 Fe 8i 3.11 .
2 Y 2b 8 Fe 8i 3.11 .
2 Y 2b 9 Fe 8i 3.19 .
2 Y 2b 10 Fe 8i 3.19 .
2 Y 2b 11 Si 4g 2.81 .
2 Y 2b 12 Si 4g 2.81 .
2 Y 2b 13 Si 4g 2.89 .
2 Y 2b 14 Si 4g 2.89 .
3 Fe 8i 4 Fe 8i 2.39 .
3 Fe 8i 5 Fe 8i 4.27 .
3 Fe 8i 6 Fe 8i 4.64 .
3 Fe 8i 7 Fe 8i 4.41 .
3 Fe 8i 8 Fe 8i 2.69 .
3 Fe 8i 9 Fe 8i 2.53 .
3 Fe 8i 10 Fe 8i 2.53 .
3 Fe 8i 11 Si 4g 3.17 .
3 Fe 8i 12 Si 4g 2.36 .
3 Fe 8i 13 Si 4g 4.12 .
3 Fe 8i 14 Si 4g 2.39 .
4 Fe 8i 5 Fe 8i 4.64 .
4 Fe 8i 6 Fe 8i 4.27 .
4 Fe 8i 7 Fe 8i 2.69 .
4 Fe 8i 8 Fe 8i 4.41 .
4 Fe 8i 9 Fe 8i 2.53 .
4 Fe 8i 10 Fe 8i 2.53 .
4 Fe 8i 11 Si 4g 2.36 .
4 Fe 8i 12 Si 4g 3.17 .
4 Fe 8i 13 Si 4g 2.39 .
4 Fe 8i 14 Si 4g 4.12 .
5 Fe 8i 6 Fe 8i 2.39 .
5 Fe 8i 7 Fe 8i 2.53 .
5 Fe 8i 8 Fe 8i 2.53 .
5 Fe 8i 9 Fe 8i 2.69 .
5 Fe 8i 10 Fe 8i 4.41 .
5 Fe 8i 11 Si 4g 4.12 .
5 Fe 8i 12 Si 4g 2.39 .
5 Fe 8i 13 Si 4g 3.17 .
5 Fe 8i 14 Si 4g 2.36 .
6 Fe 8i 7 Fe 8i 2.53 .
6 Fe 8i 8 Fe 8i 2.53 .
6 Fe 8i 9 Fe 8i 4.41 .
6 Fe 8i 10 Fe 8i 2.69 .
6 Fe 8i 11 Si 4g 2.39 .
6 Fe 8i 12 Si 4g 4.12 .
6 Fe 8i 13 Si 4g 2.36 .
6 Fe 8i 14 Si 4g 3.17 .
7 Fe 8i 8 Fe 8i 2.39 .
7 Fe 8i 9 Fe 8i 4.27 .
7 Fe 8i 10 Fe 8i 4.64 .
7 Fe 8i 11 Si 4g 3.17 .
7 Fe 8i 12 Si 4g 2.36 .
7 Fe 8i 13 Si 4g 2.39 .
7 Fe 8i 14 Si 4g 4.12 .
8 Fe 8i 9 Fe 8i 4.64 .
8 Fe 8i 10 Fe 8i 4.27 .
8 Fe 8i 11 Si 4g 2.36 .
8 Fe 8i 12 Si 4g 3.17 .
8 Fe 8i 13 Si 4g 4.12 .
8 Fe 8i 14 Si 4g 2.39 .
9 Fe 8i 10 Fe 8i 2.39 .
9 Fe 8i 11 Si 4g 4.12 .
9 Fe 8i 12 Si 4g 2.39 .
9 Fe 8i 13 Si 4g 2.36 .
9 Fe 8i 14 Si 4g 3.17 .
10 Fe 8i 11 Si 4g 2.39 .
10 Fe 8i 12 Si 4g 4.12 .
10 Fe 8i 13 Si 4g 3.17 .
10 Fe 8i 14 Si 4g 2.36 .
11 Si 4g 12 Si 4g 4.39 .
11 Si 4g 13 Si 4g 4.03 .
11 Si 4g 14 Si 4g 4.03 .
12 Si 4g 13 Si 4g 4.03 .
12 Si 4g 14 Si 4g 4.03 .
13 Si 4g 14 Si 4g 4.39 .
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-1104575
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