Material:

Y2Fe4Si9

ID:

MMD-2190

Explore database:

Compounds with the same formula: Y2Fe4Si9 (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

trigonal

Space group number

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

Y2Fe4Si9

The number of formula units per unit cell

1

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

3.9396

b (Å)

3.9396

c (Å)

16.0915

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

216.291

Density (g/cm3)

5.021

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-345.3 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: Y2Fe4Si9

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

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 Y 2d 0.666667 0.333333 0.241744 0.00 . .
2 Y 2d 0.333333 0.666667 0.758256 0.00 . .
3 Fe 2d 0.666667 0.333333 0.588706 0.00 . .
4 Fe 2d 0.333333 0.666667 0.411294 0.00 . .
5 Fe 2d 0.333333 0.666667 0.100891 -0.00 . .
6 Fe 2d 0.666667 0.333333 0.899109 -0.00 . .
7 Si 2c 0.000000 0.000000 0.649275 -0.00 . .
8 Si 2c 0.000000 0.000000 0.350725 -0.00 . .
9 Si 2c 0.000000 0.000000 0.125967 0.00 . .
10 Si 2c 0.000000 0.000000 0.874033 0.00 . .
11 Si 2d 0.666667 0.333333 0.435741 -0.00 . .
12 Si 2d 0.333333 0.666667 0.564259 -0.00 . .
13 Si 2d 0.333333 0.666667 0.957066 -0.00 . .
14 Si 2d 0.666667 0.333333 0.042934 -0.00 . .
15 Si 1b 0.000000 0.000000 0.500000 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 Y 2d 2 Y 2d 8.11 .
1 Y 2d 3 Fe 2d 5.58 .
1 Y 2d 4 Fe 2d 3.55 .
1 Y 2d 5 Fe 2d 3.21 .
1 Y 2d 6 Fe 2d 5.51 .
1 Y 2d 7 Si 2c 6.94 .
1 Y 2d 8 Si 2c 2.87 .
1 Y 2d 9 Si 2c 2.94 .
1 Y 2d 10 Si 2c 6.34 .
1 Y 2d 11 Si 2d 3.12 .
1 Y 2d 12 Si 2d 5.67 .
1 Y 2d 13 Si 2d 5.11 .
1 Y 2d 14 Si 2d 3.20 .
1 Y 2d 15 Si 1b 4.74 .
2 Y 2d 3 Fe 2d 3.55 .
2 Y 2d 4 Fe 2d 5.58 .
2 Y 2d 5 Fe 2d 5.51 .
2 Y 2d 6 Fe 2d 3.21 .
2 Y 2d 7 Si 2c 2.87 .
2 Y 2d 8 Si 2c 6.94 .
2 Y 2d 9 Si 2c 6.34 .
2 Y 2d 10 Si 2c 2.94 .
2 Y 2d 11 Si 2d 5.67 .
2 Y 2d 12 Si 2d 3.12 .
2 Y 2d 13 Si 2d 3.20 .
2 Y 2d 14 Si 2d 5.11 .
2 Y 2d 15 Si 1b 4.74 .
3 Fe 2d 4 Fe 2d 3.65 .
3 Fe 2d 5 Fe 2d 8.17 .
3 Fe 2d 6 Fe 2d 4.99 .
3 Fe 2d 7 Si 2c 2.47 .
3 Fe 2d 8 Si 2c 4.45 .
3 Fe 2d 9 Si 2c 7.79 .
3 Fe 2d 10 Si 2c 5.12 .
3 Fe 2d 11 Si 2d 2.46 .
3 Fe 2d 12 Si 2d 2.31 .
3 Fe 2d 13 Si 2d 6.35 .
3 Fe 2d 14 Si 2d 7.31 .
3 Fe 2d 15 Si 1b 2.69 .
4 Fe 2d 5 Fe 2d 4.99 .
4 Fe 2d 6 Fe 2d 8.17 .
4 Fe 2d 7 Si 2c 4.45 .
4 Fe 2d 8 Si 2c 2.47 .
4 Fe 2d 9 Si 2c 5.12 .
4 Fe 2d 10 Si 2c 7.79 .
4 Fe 2d 11 Si 2d 2.31 .
4 Fe 2d 12 Si 2d 2.46 .
4 Fe 2d 13 Si 2d 7.31 .
4 Fe 2d 14 Si 2d 6.35 .
4 Fe 2d 15 Si 1b 2.69 .
5 Fe 2d 6 Fe 2d 3.96 .
5 Fe 2d 7 Si 2c 7.61 .
5 Fe 2d 8 Si 2c 4.62 .
5 Fe 2d 9 Si 2c 2.31 .
5 Fe 2d 10 Si 2c 4.30 .
5 Fe 2d 11 Si 2d 5.85 .
5 Fe 2d 12 Si 2d 7.46 .
5 Fe 2d 13 Si 2d 2.31 .
5 Fe 2d 14 Si 2d 2.46 .
5 Fe 2d 15 Si 1b 6.81 .
6 Fe 2d 7 Si 2c 4.62 .
6 Fe 2d 8 Si 2c 7.61 .
6 Fe 2d 9 Si 2c 4.30 .
6 Fe 2d 10 Si 2c 2.31 .
6 Fe 2d 11 Si 2d 7.46 .
6 Fe 2d 12 Si 2d 5.85 .
6 Fe 2d 13 Si 2d 2.46 .
6 Fe 2d 14 Si 2d 2.31 .
6 Fe 2d 15 Si 1b 6.81 .
7 Si 2c 8 Si 2c 4.80 .
7 Si 2c 9 Si 2c 7.67 .
7 Si 2c 10 Si 2c 3.62 .
7 Si 2c 11 Si 2d 4.12 .
7 Si 2c 12 Si 2d 2.65 .
7 Si 2c 13 Si 2d 5.45 .
7 Si 2c 14 Si 2d 6.73 .
7 Si 2c 15 Si 1b 2.40 .
8 Si 2c 9 Si 2c 3.62 .
8 Si 2c 10 Si 2c 7.67 .
8 Si 2c 11 Si 2d 2.65 .
8 Si 2c 12 Si 2d 4.12 .
8 Si 2c 13 Si 2d 6.73 .
8 Si 2c 14 Si 2d 5.45 .
8 Si 2c 15 Si 1b 2.40 .
9 Si 2c 10 Si 2c 4.05 .
9 Si 2c 11 Si 2d 5.48 .
9 Si 2c 12 Si 2d 7.41 .
9 Si 2c 13 Si 2d 3.54 .
9 Si 2c 14 Si 2d 2.64 .
9 Si 2c 15 Si 1b 6.02 .
10 Si 2c 11 Si 2d 7.41 .
10 Si 2c 12 Si 2d 5.48 .
10 Si 2c 13 Si 2d 2.64 .
10 Si 2c 14 Si 2d 3.54 .
10 Si 2c 15 Si 1b 6.02 .
11 Si 2d 12 Si 2d 3.07 .
11 Si 2d 13 Si 2d 8.03 .
11 Si 2d 14 Si 2d 6.32 .
11 Si 2d 15 Si 1b 2.50 .
12 Si 2d 13 Si 2d 6.32 .
12 Si 2d 14 Si 2d 8.03 .
12 Si 2d 15 Si 1b 2.50 .
13 Si 2d 14 Si 2d 2.66 .
13 Si 2d 15 Si 1b 7.70 .
14 Si 2d 15 Si 1b 7.70 .
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-1216145
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