Material:

YCo4Ge

ID:

MMD-1840

Explore database:

Compounds with the same formula: YCo4Ge (1 entry found)
Compounds with the same elements: Y-Co-Ge (6 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

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

YCo4Ge

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.9599

b (Å)

8.5283

c (Å)

3.9985

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

169.135

Density (g/cm3)

7.801

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-240.0 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: YCo4Ge

1 entry found

Compounds with the same elements: Y-Co-Ge

6 entries found

Binary compounds in Y-Co system

18 entries found

Binary compounds in Y-Ge system

No entries found

Binary compounds in Co-Ge system

27 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.07 μB/cell

Averaged magnetic moment

0.67 μB/atom

Magnetic polarization, Js = μ0Ms

0.56 T (= 445.6 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 -0.10 . .
2 Y 2a 0.500000 0.500000 0.000000 -0.10 . .
3 Co 4i 0.500000 0.832436 0.000000 1.09 . .
4 Co 4i 0.500000 0.167564 0.000000 1.09 . .
5 Co 4i 0.250000 0.750000 0.500000 1.13 . .
6 Co 4i 0.250000 0.250000 0.500000 1.13 . .
7 Co 4f 0.000000 0.332436 0.000000 1.09 . .
8 Co 4f 0.000000 0.667564 0.000000 1.09 . .
9 Co 4f 0.750000 0.250000 0.500000 1.13 . .
10 Co 4f 0.750000 0.750000 0.500000 1.13 . .
11 Ge 2c 0.500000 0.000000 0.500000 -0.03 . .
12 Ge 2c 0.000000 0.500000 0.500000 -0.03 . .
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 4.93 .
1 Y 2a 3 Co 4i 2.86 .
1 Y 2a 4 Co 4i 2.86 .
1 Y 2a 5 Co 4i 3.17 .
1 Y 2a 6 Co 4i 3.17 .
1 Y 2a 7 Co 4f 2.84 .
1 Y 2a 8 Co 4f 2.84 .
1 Y 2a 9 Co 4f 3.17 .
1 Y 2a 10 Co 4f 3.17 .
1 Y 2a 11 Ge 2c 3.19 .
1 Y 2a 12 Ge 2c 4.71 .
2 Y 2a 3 Co 4i 2.84 .
2 Y 2a 4 Co 4i 2.84 .
2 Y 2a 5 Co 4i 3.17 .
2 Y 2a 6 Co 4i 3.17 .
2 Y 2a 7 Co 4f 2.86 .
2 Y 2a 8 Co 4f 2.86 .
2 Y 2a 9 Co 4f 3.17 .
2 Y 2a 10 Co 4f 3.17 .
2 Y 2a 11 Ge 2c 4.71 .
2 Y 2a 12 Ge 2c 3.19 .
3 Co 4i 4 Co 4i 2.86 .
3 Co 4i 5 Co 4i 2.46 .
3 Co 4i 6 Co 4i 4.27 .
3 Co 4i 7 Co 4f 4.93 .
3 Co 4i 8 Co 4f 2.85 .
3 Co 4i 9 Co 4f 4.27 .
3 Co 4i 10 Co 4f 2.46 .
3 Co 4i 11 Ge 2c 2.46 .
3 Co 4i 12 Ge 2c 4.26 .
4 Co 4i 5 Co 4i 4.27 .
4 Co 4i 6 Co 4i 2.46 .
4 Co 4i 7 Co 4f 2.85 .
4 Co 4i 8 Co 4f 4.93 .
4 Co 4i 9 Co 4f 2.46 .
4 Co 4i 10 Co 4f 4.27 .
4 Co 4i 11 Ge 2c 2.46 .
4 Co 4i 12 Ge 2c 4.26 .
5 Co 4i 6 Co 4i 4.26 .
5 Co 4i 7 Co 4f 4.27 .
5 Co 4i 8 Co 4f 2.46 .
5 Co 4i 9 Co 4f 4.93 .
5 Co 4i 10 Co 4f 2.48 .
5 Co 4i 11 Ge 2c 2.47 .
5 Co 4i 12 Ge 2c 2.47 .
6 Co 4i 7 Co 4f 2.46 .
6 Co 4i 8 Co 4f 4.27 .
6 Co 4i 9 Co 4f 2.48 .
6 Co 4i 10 Co 4f 4.93 .
6 Co 4i 11 Ge 2c 2.47 .
6 Co 4i 12 Ge 2c 2.47 .
7 Co 4f 8 Co 4f 2.86 .
7 Co 4f 9 Co 4f 2.46 .
7 Co 4f 10 Co 4f 4.27 .
7 Co 4f 11 Ge 2c 4.26 .
7 Co 4f 12 Ge 2c 2.46 .
8 Co 4f 9 Co 4f 4.27 .
8 Co 4f 10 Co 4f 2.46 .
8 Co 4f 11 Ge 2c 4.26 .
8 Co 4f 12 Ge 2c 2.46 .
9 Co 4f 10 Co 4f 4.26 .
9 Co 4f 11 Ge 2c 2.47 .
9 Co 4f 12 Ge 2c 2.47 .
10 Co 4f 11 Ge 2c 2.47 .
10 Co 4f 12 Ge 2c 2.47 .
11 Ge 2c 12 Ge 2c 4.93 .
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-1215928
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