Material:

YCoGe2

ID:

MMD-1727

Explore database:

Compounds with the same formula: YCoGe2 (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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

YCoGe2

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)

4.1670

b (Å)

16.2599

c (Å)

4.2516

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

288.067

Density (g/cm3)

6.759

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-632.9 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: YCoGe2

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

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 4c 0.500000 0.607343 0.250000 -0.00 . .
2 Y 4c 0.000000 0.892657 0.750000 -0.00 . .
3 Y 4c 0.000000 0.107343 0.250000 -0.00 . .
4 Y 4c 0.500000 0.392657 0.750000 -0.00 . .
5 Co 4c 0.500000 0.816573 0.250000 0.00 . .
6 Co 4c 0.000000 0.683427 0.750000 0.00 . .
7 Co 4c 0.000000 0.316573 0.250000 0.00 . .
8 Co 4c 0.500000 0.183427 0.750000 0.00 . .
9 Ge 4c 0.500000 0.955697 0.250000 0.00 . .
10 Ge 4c 0.000000 0.544303 0.750000 0.00 . .
11 Ge 4c 0.000000 0.747187 0.250000 -0.00 . .
12 Ge 4c 0.500000 0.752813 0.750000 -0.00 . .
13 Ge 4c 0.000000 0.455697 0.250000 0.00 . .
14 Ge 4c 0.500000 0.044303 0.750000 0.00 . .
15 Ge 4c 0.500000 0.247187 0.250000 -0.00 . .
16 Ge 4c 0.000000 0.252813 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 5.51 .
1 Y 4c 3 Y 4c 8.39 .
1 Y 4c 4 Y 4c 4.09 .
1 Y 4c 5 Co 4c 3.40 .
1 Y 4c 6 Co 4c 3.22 .
1 Y 4c 7 Co 4c 5.17 .
1 Y 4c 8 Co 4c 7.21 .
1 Y 4c 9 Ge 4c 5.66 .
1 Y 4c 10 Ge 4c 3.15 .
1 Y 4c 11 Ge 4c 3.08 .
1 Y 4c 12 Ge 4c 3.18 .
1 Y 4c 13 Ge 4c 3.23 .
1 Y 4c 14 Ge 4c 7.42 .
1 Y 4c 15 Ge 4c 5.86 .
1 Y 4c 16 Ge 4c 6.49 .
2 Y 4c 3 Y 4c 4.09 .
2 Y 4c 4 Y 4c 8.39 .
2 Y 4c 5 Co 4c 3.22 .
2 Y 4c 6 Co 4c 3.40 .
2 Y 4c 7 Co 4c 7.21 .
2 Y 4c 8 Co 4c 5.17 .
2 Y 4c 9 Ge 4c 3.15 .
2 Y 4c 10 Ge 4c 5.66 .
2 Y 4c 11 Ge 4c 3.18 .
2 Y 4c 12 Ge 4c 3.08 .
2 Y 4c 13 Ge 4c 7.42 .
2 Y 4c 14 Ge 4c 3.23 .
2 Y 4c 15 Ge 4c 6.49 .
2 Y 4c 16 Ge 4c 5.86 .
3 Y 4c 4 Y 4c 5.51 .
3 Y 4c 5 Co 4c 5.17 .
3 Y 4c 6 Co 4c 7.21 .
3 Y 4c 7 Co 4c 3.40 .
3 Y 4c 8 Co 4c 3.22 .
3 Y 4c 9 Ge 4c 3.23 .
3 Y 4c 10 Ge 4c 7.42 .
3 Y 4c 11 Ge 4c 5.86 .
3 Y 4c 12 Ge 4c 6.49 .
3 Y 4c 13 Ge 4c 5.66 .
3 Y 4c 14 Ge 4c 3.15 .
3 Y 4c 15 Ge 4c 3.08 .
3 Y 4c 16 Ge 4c 3.18 .
4 Y 4c 5 Co 4c 7.21 .
4 Y 4c 6 Co 4c 5.17 .
4 Y 4c 7 Co 4c 3.22 .
4 Y 4c 8 Co 4c 3.40 .
4 Y 4c 9 Ge 4c 7.42 .
4 Y 4c 10 Ge 4c 3.23 .
4 Y 4c 11 Ge 4c 6.49 .
4 Y 4c 12 Ge 4c 5.86 .
4 Y 4c 13 Ge 4c 3.15 .
4 Y 4c 14 Ge 4c 5.66 .
4 Y 4c 15 Ge 4c 3.18 .
4 Y 4c 16 Ge 4c 3.08 .
5 Co 4c 6 Co 4c 3.68 .
5 Co 4c 7 Co 4c 8.39 .
5 Co 4c 8 Co 4c 6.33 .
5 Co 4c 9 Ge 4c 2.26 .
5 Co 4c 10 Ge 4c 5.33 .
5 Co 4c 11 Ge 4c 2.37 .
5 Co 4c 12 Ge 4c 2.37 .
5 Co 4c 13 Ge 4c 6.23 .
5 Co 4c 14 Ge 4c 4.27 .
5 Co 4c 15 Ge 4c 7.00 .
5 Co 4c 16 Ge 4c 7.69 .
6 Co 4c 7 Co 4c 6.33 .
6 Co 4c 8 Co 4c 8.39 .
6 Co 4c 9 Ge 4c 5.33 .
6 Co 4c 10 Ge 4c 2.26 .
6 Co 4c 11 Ge 4c 2.37 .
6 Co 4c 12 Ge 4c 2.37 .
6 Co 4c 13 Ge 4c 4.27 .
6 Co 4c 14 Ge 4c 6.23 .
6 Co 4c 15 Ge 4c 7.69 .
6 Co 4c 16 Ge 4c 7.00 .
7 Co 4c 8 Co 4c 3.68 .
7 Co 4c 9 Ge 4c 6.23 .
7 Co 4c 10 Ge 4c 4.27 .
7 Co 4c 11 Ge 4c 7.00 .
7 Co 4c 12 Ge 4c 7.69 .
7 Co 4c 13 Ge 4c 2.26 .
7 Co 4c 14 Ge 4c 5.33 .
7 Co 4c 15 Ge 4c 2.37 .
7 Co 4c 16 Ge 4c 2.37 .
8 Co 4c 9 Ge 4c 4.27 .
8 Co 4c 10 Ge 4c 6.23 .
8 Co 4c 11 Ge 4c 7.69 .
8 Co 4c 12 Ge 4c 7.00 .
8 Co 4c 13 Ge 4c 5.33 .
8 Co 4c 14 Ge 4c 2.26 .
8 Co 4c 15 Ge 4c 2.37 .
8 Co 4c 16 Ge 4c 2.37 .
9 Ge 4c 10 Ge 4c 7.32 .
9 Ge 4c 11 Ge 4c 3.98 .
9 Ge 4c 12 Ge 4c 3.92 .
9 Ge 4c 13 Ge 4c 8.39 .
9 Ge 4c 14 Ge 4c 2.57 .
9 Ge 4c 15 Ge 4c 4.74 .
9 Ge 4c 16 Ge 4c 5.67 .
10 Ge 4c 11 Ge 4c 3.92 .
10 Ge 4c 12 Ge 4c 3.98 .
10 Ge 4c 13 Ge 4c 2.57 .
10 Ge 4c 14 Ge 4c 8.39 .
10 Ge 4c 15 Ge 4c 5.67 .
10 Ge 4c 16 Ge 4c 4.74 .
11 Ge 4c 12 Ge 4c 2.98 .
11 Ge 4c 13 Ge 4c 4.74 .
11 Ge 4c 14 Ge 4c 5.67 .
11 Ge 4c 15 Ge 4c 8.39 .
11 Ge 4c 16 Ge 4c 8.31 .
12 Ge 4c 13 Ge 4c 5.67 .
12 Ge 4c 14 Ge 4c 4.74 .
12 Ge 4c 15 Ge 4c 8.31 .
12 Ge 4c 16 Ge 4c 8.39 .
13 Ge 4c 14 Ge 4c 7.32 .
13 Ge 4c 15 Ge 4c 3.98 .
13 Ge 4c 16 Ge 4c 3.92 .
14 Ge 4c 15 Ge 4c 3.92 .
14 Ge 4c 16 Ge 4c 3.98 .
15 Ge 4c 16 Ge 4c 2.98 .
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-1078645
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