Material:

Y(Fe2Ge)2

ID:

MMD-2152

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

tetragonal

Space group number

136

Hermann-Mauguin

P4_2/mnm

Hall

-P 4n 2n

Point group

4/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

3

Structure search

MP

Lattice parameters:

a (Å)

7.4775

b (Å)

7.4775

c (Å)

3.7547

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

209.934

Density (g/cm3)

7.239

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-296.3 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: 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

15.99 μB/cell

Averaged magnetic moment

1.14 μB/atom

Magnetic polarization, Js = μ0Ms

0.89 T (= 708.2 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 -0.11 . .
2 Y 2a 0.500000 0.500000 0.500000 -0.11 . .
3 Fe 8i 0.587087 0.144339 0.000000 2.12 . .
4 Fe 8i 0.412913 0.855661 0.000000 2.12 . .
5 Fe 8i 0.644339 0.912913 0.500000 2.12 . .
6 Fe 8i 0.087087 0.355661 0.500000 2.12 . .
7 Fe 8i 0.355661 0.087087 0.500000 2.12 . .
8 Fe 8i 0.912913 0.644339 0.500000 2.12 . .
9 Fe 8i 0.144339 0.587087 0.000000 2.12 . .
10 Fe 8i 0.855661 0.412913 0.000000 2.12 . .
11 Ge 4f 0.284752 0.284752 0.000000 -0.07 . .
12 Ge 4f 0.715248 0.715248 0.000000 -0.07 . .
13 Ge 4f 0.784752 0.215248 0.500000 -0.07 . .
14 Ge 4f 0.215248 0.784752 0.500000 -0.07 . .
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 5.61 .
1 Y 2a 3 Fe 8i 3.27 .
1 Y 2a 4 Fe 8i 3.27 .
1 Y 2a 5 Fe 8i 3.32 .
1 Y 2a 6 Fe 8i 3.32 .
1 Y 2a 7 Fe 8i 3.32 .
1 Y 2a 8 Fe 8i 3.32 .
1 Y 2a 9 Fe 8i 3.27 .
1 Y 2a 10 Fe 8i 3.27 .
1 Y 2a 11 Ge 4f 3.01 .
1 Y 2a 12 Ge 4f 3.01 .
1 Y 2a 13 Ge 4f 2.95 .
1 Y 2a 14 Ge 4f 2.95 .
2 Y 2a 3 Fe 8i 3.32 .
2 Y 2a 4 Fe 8i 3.32 .
2 Y 2a 5 Fe 8i 3.27 .
2 Y 2a 6 Fe 8i 3.27 .
2 Y 2a 7 Fe 8i 3.27 .
2 Y 2a 8 Fe 8i 3.27 .
2 Y 2a 9 Fe 8i 3.32 .
2 Y 2a 10 Fe 8i 3.32 .
2 Y 2a 11 Ge 4f 2.95 .
2 Y 2a 12 Ge 4f 2.95 .
2 Y 2a 13 Ge 4f 3.01 .
2 Y 2a 14 Ge 4f 3.01 .
3 Fe 8i 4 Fe 8i 2.52 .
3 Fe 8i 5 Fe 8i 2.59 .
3 Fe 8i 6 Fe 8i 4.47 .
3 Fe 8i 7 Fe 8i 2.59 .
3 Fe 8i 8 Fe 8i 4.84 .
3 Fe 8i 9 Fe 8i 4.68 .
3 Fe 8i 10 Fe 8i 2.84 .
3 Fe 8i 11 Ge 4f 2.49 .
3 Fe 8i 12 Ge 4f 3.35 .
3 Fe 8i 13 Ge 4f 2.45 .
3 Fe 8i 14 Ge 4f 4.30 .
4 Fe 8i 5 Fe 8i 2.59 .
4 Fe 8i 6 Fe 8i 4.84 .
4 Fe 8i 7 Fe 8i 2.59 .
4 Fe 8i 8 Fe 8i 4.47 .
4 Fe 8i 9 Fe 8i 2.84 .
4 Fe 8i 10 Fe 8i 4.68 .
4 Fe 8i 11 Ge 4f 3.35 .
4 Fe 8i 12 Ge 4f 2.49 .
4 Fe 8i 13 Ge 4f 4.30 .
4 Fe 8i 14 Ge 4f 2.45 .
5 Fe 8i 6 Fe 8i 4.68 .
5 Fe 8i 7 Fe 8i 2.52 .
5 Fe 8i 8 Fe 8i 2.84 .
5 Fe 8i 9 Fe 8i 4.84 .
5 Fe 8i 10 Fe 8i 4.47 .
5 Fe 8i 11 Ge 4f 4.30 .
5 Fe 8i 12 Ge 4f 2.45 .
5 Fe 8i 13 Ge 4f 2.49 .
5 Fe 8i 14 Ge 4f 3.35 .
6 Fe 8i 7 Fe 8i 2.84 .
6 Fe 8i 8 Fe 8i 2.52 .
6 Fe 8i 9 Fe 8i 2.59 .
6 Fe 8i 10 Fe 8i 2.59 .
6 Fe 8i 11 Ge 4f 2.45 .
6 Fe 8i 12 Ge 4f 4.30 .
6 Fe 8i 13 Ge 4f 2.49 .
6 Fe 8i 14 Ge 4f 3.35 .
7 Fe 8i 8 Fe 8i 4.68 .
7 Fe 8i 9 Fe 8i 4.47 .
7 Fe 8i 10 Fe 8i 4.84 .
7 Fe 8i 11 Ge 4f 2.45 .
7 Fe 8i 12 Ge 4f 4.30 .
7 Fe 8i 13 Ge 4f 3.35 .
7 Fe 8i 14 Ge 4f 2.49 .
8 Fe 8i 9 Fe 8i 2.59 .
8 Fe 8i 10 Fe 8i 2.59 .
8 Fe 8i 11 Ge 4f 4.30 .
8 Fe 8i 12 Ge 4f 2.45 .
8 Fe 8i 13 Ge 4f 3.35 .
8 Fe 8i 14 Ge 4f 2.49 .
9 Fe 8i 10 Fe 8i 2.52 .
9 Fe 8i 11 Ge 4f 2.49 .
9 Fe 8i 12 Ge 4f 3.35 .
9 Fe 8i 13 Ge 4f 4.30 .
9 Fe 8i 14 Ge 4f 2.45 .
10 Fe 8i 11 Ge 4f 3.35 .
10 Fe 8i 12 Ge 4f 2.49 .
10 Fe 8i 13 Ge 4f 2.45 .
10 Fe 8i 14 Ge 4f 4.30 .
11 Ge 4f 12 Ge 4f 4.55 .
11 Ge 4f 13 Ge 4f 4.22 .
11 Ge 4f 14 Ge 4f 4.22 .
12 Ge 4f 13 Ge 4f 4.22 .
12 Ge 4f 14 Ge 4f 4.22 .
13 Ge 4f 14 Ge 4f 4.55 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1207910
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: