Material:

Y(Fe2Ge)2

ID:

MMD-2151

Explore database:

Compounds with the same formula: Y(Fe2Ge)2 (2 entries found)
Compounds with the same elements: Y-Fe-Ge (4 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

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

Y(Fe2Ge)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

4

Structure search

MP

Lattice parameters:

a (Å)

6.6598

b (Å)

7.6652

c (Å)

4.0688

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

207.707

Density (g/cm3)

7.316

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-327.2 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(Fe2Ge)2

2 entries found

Compounds with the same elements: Y-Fe-Ge

4 entries found

Binary compounds in Y-Fe system

10 entries found

Binary compounds in Y-Ge system

No entries found

Binary compounds in Fe-Ge system

21 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

16.25 μB/cell

Averaged magnetic moment

1.16 μB/atom

Magnetic polarization, Js = μ0Ms

0.91 T (= 724.2 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 2a 0.000000 0.000000 0.000000 -0.09 . .
2 Y 2a 0.500000 0.500000 0.500000 -0.09 . .
3 Fe 4g 0.000000 0.139780 0.621585 2.22 . .
4 Fe 4g 0.000000 0.860220 0.378415 2.22 . .
5 Fe 4g 0.500000 0.360220 0.121585 2.22 . .
6 Fe 4g 0.500000 0.639780 0.878415 2.22 . .
7 Fe 4g 0.000000 0.565287 0.148933 2.02 . .
8 Fe 4g 0.000000 0.434713 0.851067 2.02 . .
9 Fe 4g 0.500000 0.934713 0.648933 2.02 . .
10 Fe 4g 0.500000 0.065287 0.351067 2.02 . .
11 Ge 4g 0.000000 0.255161 0.314119 -0.05 . .
12 Ge 4g 0.000000 0.744839 0.685881 -0.05 . .
13 Ge 4g 0.500000 0.244839 0.814119 -0.05 . .
14 Ge 4g 0.500000 0.755161 0.185881 -0.05 . .
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 2a 2 Y 2a 5.47 .
1 Y 2a 3 Fe 4g 1.88 .
1 Y 2a 4 Fe 4g 1.88 .
1 Y 2a 5 Fe 4g 4.35 .
1 Y 2a 6 Fe 4g 4.35 .
1 Y 2a 7 Fe 4g 3.39 .
1 Y 2a 8 Fe 4g 3.39 .
1 Y 2a 9 Fe 4g 3.66 .
1 Y 2a 10 Fe 4g 3.66 .
1 Y 2a 11 Ge 4g 2.34 .
1 Y 2a 12 Ge 4g 2.34 .
1 Y 2a 13 Ge 4g 3.90 .
1 Y 2a 14 Ge 4g 3.90 .
2 Y 2a 3 Fe 4g 4.35 .
2 Y 2a 4 Fe 4g 4.35 .
2 Y 2a 5 Fe 4g 1.88 .
2 Y 2a 6 Fe 4g 1.88 .
2 Y 2a 7 Fe 4g 3.66 .
2 Y 2a 8 Fe 4g 3.66 .
2 Y 2a 9 Fe 4g 3.39 .
2 Y 2a 10 Fe 4g 3.39 .
2 Y 2a 11 Ge 4g 3.90 .
2 Y 2a 12 Ge 4g 3.90 .
2 Y 2a 13 Ge 4g 2.34 .
2 Y 2a 14 Ge 4g 2.34 .
3 Fe 4g 4 Fe 4g 2.36 .
3 Fe 4g 5 Fe 4g 4.25 .
3 Fe 4g 6 Fe 4g 5.18 .
3 Fe 4g 7 Fe 4g 3.79 .
3 Fe 4g 8 Fe 4g 2.45 .
3 Fe 4g 9 Fe 4g 3.68 .
3 Fe 4g 10 Fe 4g 3.55 .
3 Fe 4g 11 Ge 4g 1.53 .
3 Fe 4g 12 Ge 4g 3.04 .
3 Fe 4g 13 Ge 4g 3.51 .
3 Fe 4g 14 Ge 4g 4.79 .
4 Fe 4g 5 Fe 4g 5.18 .
4 Fe 4g 6 Fe 4g 4.25 .
4 Fe 4g 7 Fe 4g 2.45 .
4 Fe 4g 8 Fe 4g 3.79 .
4 Fe 4g 9 Fe 4g 3.55 .
4 Fe 4g 10 Fe 4g 3.68 .
4 Fe 4g 11 Ge 4g 3.04 .
4 Fe 4g 12 Ge 4g 1.53 .
4 Fe 4g 13 Ge 4g 4.79 .
4 Fe 4g 14 Ge 4g 3.51 .
5 Fe 4g 6 Fe 4g 2.36 .
5 Fe 4g 7 Fe 4g 3.68 .
5 Fe 4g 8 Fe 4g 3.55 .
5 Fe 4g 9 Fe 4g 3.79 .
5 Fe 4g 10 Fe 4g 2.45 .
5 Fe 4g 11 Ge 4g 3.51 .
5 Fe 4g 12 Ge 4g 4.79 .
5 Fe 4g 13 Ge 4g 1.53 .
5 Fe 4g 14 Ge 4g 3.04 .
6 Fe 4g 7 Fe 4g 3.55 .
6 Fe 4g 8 Fe 4g 3.68 .
6 Fe 4g 9 Fe 4g 2.45 .
6 Fe 4g 10 Fe 4g 3.79 .
6 Fe 4g 11 Ge 4g 4.79 .
6 Fe 4g 12 Ge 4g 3.51 .
6 Fe 4g 13 Ge 4g 3.04 .
6 Fe 4g 14 Ge 4g 1.53 .
7 Fe 4g 8 Fe 4g 1.57 .
7 Fe 4g 9 Fe 4g 4.82 .
7 Fe 4g 10 Fe 4g 5.14 .
7 Fe 4g 11 Ge 4g 2.47 .
7 Fe 4g 12 Ge 4g 2.33 .
7 Fe 4g 13 Ge 4g 4.36 .
7 Fe 4g 14 Ge 4g 3.64 .
8 Fe 4g 9 Fe 4g 5.14 .
8 Fe 4g 10 Fe 4g 4.82 .
8 Fe 4g 11 Ge 4g 2.33 .
8 Fe 4g 12 Ge 4g 2.47 .
8 Fe 4g 13 Ge 4g 3.64 .
8 Fe 4g 14 Ge 4g 4.36 .
9 Fe 4g 10 Fe 4g 1.57 .
9 Fe 4g 11 Ge 4g 4.36 .
9 Fe 4g 12 Ge 4g 3.64 .
9 Fe 4g 13 Ge 4g 2.47 .
9 Fe 4g 14 Ge 4g 2.33 .
10 Fe 4g 11 Ge 4g 3.64 .
10 Fe 4g 12 Ge 4g 4.36 .
10 Fe 4g 13 Ge 4g 2.33 .
10 Fe 4g 14 Ge 4g 2.47 .
11 Ge 4g 12 Ge 4g 4.05 .
11 Ge 4g 13 Ge 4g 3.90 .
11 Ge 4g 14 Ge 4g 5.10 .
12 Ge 4g 13 Ge 4g 5.10 .
12 Ge 4g 14 Ge 4g 3.90 .
13 Ge 4g 14 Ge 4g 4.05 .
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-1207830
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