Material:

YFeGe2

ID:

MMD-2088

Explore database:

Compounds with the same formula: YFeGe2 (1 entry 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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

YFeGe2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.2087

b (Å)

16.1606

c (Å)

4.3178

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

293.679

Density (g/cm3)

6.560

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-470.1 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: YFeGe2

1 entry 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

4.05 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.16 T (= 127.3 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 4c 0.500000 0.604929 0.250000 0.00 . .
2 Y 4c 0.000000 0.895071 0.750000 0.00 . .
3 Y 4c 0.000000 0.104929 0.250000 0.00 . .
4 Y 4c 0.500000 0.395071 0.750000 0.00 . .
5 Fe 4c 0.500000 0.813561 0.250000 0.94 . .
6 Fe 4c 0.000000 0.686439 0.750000 0.94 . .
7 Fe 4c 0.000000 0.313561 0.250000 0.94 . .
8 Fe 4c 0.500000 0.186439 0.750000 0.94 . .
9 Ge 4c 0.500000 0.955055 0.250000 -0.01 . .
10 Ge 4c 0.000000 0.544945 0.750000 -0.01 . .
11 Ge 4c 0.000000 0.748062 0.250000 -0.00 . .
12 Ge 4c 0.500000 0.751938 0.750000 -0.00 . .
13 Ge 4c 0.000000 0.455055 0.250000 -0.01 . .
14 Ge 4c 0.500000 0.044945 0.750000 -0.01 . .
15 Ge 4c 0.500000 0.248062 0.250000 -0.00 . .
16 Ge 4c 0.000000 0.251938 0.750000 -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 4c 2 Y 4c 5.57 .
1 Y 4c 3 Y 4c 8.35 .
1 Y 4c 4 Y 4c 4.02 .
1 Y 4c 5 Fe 4c 3.37 .
1 Y 4c 6 Fe 4c 3.29 .
1 Y 4c 7 Fe 4c 5.16 .
1 Y 4c 8 Fe 4c 7.10 .
1 Y 4c 9 Ge 4c 5.66 .
1 Y 4c 10 Ge 4c 3.17 .
1 Y 4c 11 Ge 4c 3.13 .
1 Y 4c 12 Ge 4c 3.21 .
1 Y 4c 13 Ge 4c 3.21 .
1 Y 4c 14 Ge 4c 7.43 .
1 Y 4c 15 Ge 4c 5.77 .
1 Y 4c 16 Ge 4c 6.45 .
2 Y 4c 3 Y 4c 4.02 .
2 Y 4c 4 Y 4c 8.35 .
2 Y 4c 5 Fe 4c 3.29 .
2 Y 4c 6 Fe 4c 3.37 .
2 Y 4c 7 Fe 4c 7.10 .
2 Y 4c 8 Fe 4c 5.16 .
2 Y 4c 9 Ge 4c 3.17 .
2 Y 4c 10 Ge 4c 5.66 .
2 Y 4c 11 Ge 4c 3.21 .
2 Y 4c 12 Ge 4c 3.13 .
2 Y 4c 13 Ge 4c 7.43 .
2 Y 4c 14 Ge 4c 3.21 .
2 Y 4c 15 Ge 4c 6.45 .
2 Y 4c 16 Ge 4c 5.77 .
3 Y 4c 4 Y 4c 5.57 .
3 Y 4c 5 Fe 4c 5.16 .
3 Y 4c 6 Fe 4c 7.10 .
3 Y 4c 7 Fe 4c 3.37 .
3 Y 4c 8 Fe 4c 3.29 .
3 Y 4c 9 Ge 4c 3.21 .
3 Y 4c 10 Ge 4c 7.43 .
3 Y 4c 11 Ge 4c 5.77 .
3 Y 4c 12 Ge 4c 6.45 .
3 Y 4c 13 Ge 4c 5.66 .
3 Y 4c 14 Ge 4c 3.17 .
3 Y 4c 15 Ge 4c 3.13 .
3 Y 4c 16 Ge 4c 3.21 .
4 Y 4c 5 Fe 4c 7.10 .
4 Y 4c 6 Fe 4c 5.16 .
4 Y 4c 7 Fe 4c 3.29 .
4 Y 4c 8 Fe 4c 3.37 .
4 Y 4c 9 Ge 4c 7.43 .
4 Y 4c 10 Ge 4c 3.21 .
4 Y 4c 11 Ge 4c 6.45 .
4 Y 4c 12 Ge 4c 5.77 .
4 Y 4c 13 Ge 4c 3.17 .
4 Y 4c 14 Ge 4c 5.66 .
4 Y 4c 15 Ge 4c 3.21 .
4 Y 4c 16 Ge 4c 3.13 .
5 Fe 4c 6 Fe 4c 3.65 .
5 Fe 4c 7 Fe 4c 8.35 .
5 Fe 4c 8 Fe 4c 6.40 .
5 Fe 4c 9 Ge 4c 2.29 .
5 Fe 4c 10 Ge 4c 5.29 .
5 Fe 4c 11 Ge 4c 2.36 .
5 Fe 4c 12 Ge 4c 2.38 .
5 Fe 4c 13 Ge 4c 6.16 .
5 Fe 4c 14 Ge 4c 4.32 .
5 Fe 4c 15 Ge 4c 7.02 .
5 Fe 4c 16 Ge 4c 7.70 .
6 Fe 4c 7 Fe 4c 6.40 .
6 Fe 4c 8 Fe 4c 8.35 .
6 Fe 4c 9 Ge 4c 5.29 .
6 Fe 4c 10 Ge 4c 2.29 .
6 Fe 4c 11 Ge 4c 2.38 .
6 Fe 4c 12 Ge 4c 2.36 .
6 Fe 4c 13 Ge 4c 4.32 .
6 Fe 4c 14 Ge 4c 6.16 .
6 Fe 4c 15 Ge 4c 7.70 .
6 Fe 4c 16 Ge 4c 7.02 .
7 Fe 4c 8 Fe 4c 3.65 .
7 Fe 4c 9 Ge 4c 6.16 .
7 Fe 4c 10 Ge 4c 4.32 .
7 Fe 4c 11 Ge 4c 7.02 .
7 Fe 4c 12 Ge 4c 7.70 .
7 Fe 4c 13 Ge 4c 2.29 .
7 Fe 4c 14 Ge 4c 5.29 .
7 Fe 4c 15 Ge 4c 2.36 .
7 Fe 4c 16 Ge 4c 2.38 .
8 Fe 4c 9 Ge 4c 4.32 .
8 Fe 4c 10 Ge 4c 6.16 .
8 Fe 4c 11 Ge 4c 7.70 .
8 Fe 4c 12 Ge 4c 7.02 .
8 Fe 4c 13 Ge 4c 5.29 .
8 Fe 4c 14 Ge 4c 2.29 .
8 Fe 4c 15 Ge 4c 2.38 .
8 Fe 4c 16 Ge 4c 2.36 .
9 Ge 4c 10 Ge 4c 7.28 .
9 Ge 4c 11 Ge 4c 3.95 .
9 Ge 4c 12 Ge 4c 3.93 .
9 Ge 4c 13 Ge 4c 8.35 .
9 Ge 4c 14 Ge 4c 2.60 .
9 Ge 4c 15 Ge 4c 4.74 .
9 Ge 4c 16 Ge 4c 5.67 .
10 Ge 4c 11 Ge 4c 3.93 .
10 Ge 4c 12 Ge 4c 3.95 .
10 Ge 4c 13 Ge 4c 2.60 .
10 Ge 4c 14 Ge 4c 8.35 .
10 Ge 4c 15 Ge 4c 5.67 .
10 Ge 4c 16 Ge 4c 4.74 .
11 Ge 4c 12 Ge 4c 3.02 .
11 Ge 4c 13 Ge 4c 4.74 .
11 Ge 4c 14 Ge 4c 5.67 .
11 Ge 4c 15 Ge 4c 8.35 .
11 Ge 4c 16 Ge 4c 8.30 .
12 Ge 4c 13 Ge 4c 5.67 .
12 Ge 4c 14 Ge 4c 4.74 .
12 Ge 4c 15 Ge 4c 8.30 .
12 Ge 4c 16 Ge 4c 8.35 .
13 Ge 4c 14 Ge 4c 7.28 .
13 Ge 4c 15 Ge 4c 3.95 .
13 Ge 4c 16 Ge 4c 3.93 .
14 Ge 4c 15 Ge 4c 3.93 .
14 Ge 4c 16 Ge 4c 3.95 .
15 Ge 4c 16 Ge 4c 3.02 .
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-1095063
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