Material:

YCoGe

ID:

MMD-1735

Explore database:

Compounds with the same formula: YCoGe (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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

YCoGe

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.9026

b (Å)

4.2660

c (Å)

7.1995

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

212.000

Density (g/cm3)

6.908

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-656.2 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: YCoGe

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 0.250000 0.011348 0.803899 0.00 . .
2 Y 4c 0.250000 0.511348 0.696101 0.00 . .
3 Y 4c 0.750000 0.988652 0.196101 0.00 . .
4 Y 4c 0.750000 0.488652 0.303899 0.00 . .
5 Co 4c 0.250000 0.842549 0.431384 0.00 . .
6 Co 4c 0.250000 0.342549 0.068616 -0.01 . .
7 Co 4c 0.750000 0.157451 0.568616 0.00 . .
8 Co 4c 0.750000 0.657451 0.931384 -0.01 . .
9 Ge 4c 0.250000 0.199605 0.400155 0.00 . .
10 Ge 4c 0.250000 0.699605 0.099845 -0.00 . .
11 Ge 4c 0.750000 0.800395 0.599845 0.00 . .
12 Ge 4c 0.750000 0.300395 0.900155 -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 2.27 .
1 Y 4c 3 Y 4c 4.46 .
1 Y 4c 4 Y 4c 5.39 .
1 Y 4c 5 Co 4c 2.78 .
1 Y 4c 6 Co 4c 2.37 .
1 Y 4c 7 Co 4c 3.89 .
1 Y 4c 8 Co 4c 3.88 .
1 Y 4c 9 Ge 4c 3.02 .
1 Y 4c 10 Ge 4c 2.51 .
1 Y 4c 11 Ge 4c 3.86 .
1 Y 4c 12 Ge 4c 3.73 .
2 Y 4c 3 Y 4c 5.39 .
2 Y 4c 4 Y 4c 4.46 .
2 Y 4c 5 Co 4c 2.37 .
2 Y 4c 6 Co 4c 2.78 .
2 Y 4c 7 Co 4c 3.88 .
2 Y 4c 8 Co 4c 3.89 .
2 Y 4c 9 Ge 4c 2.51 .
2 Y 4c 10 Ge 4c 3.02 .
2 Y 4c 11 Ge 4c 3.73 .
2 Y 4c 12 Ge 4c 3.86 .
3 Y 4c 4 Y 4c 2.27 .
3 Y 4c 5 Co 4c 3.89 .
3 Y 4c 6 Co 4c 3.88 .
3 Y 4c 7 Co 4c 2.78 .
3 Y 4c 8 Co 4c 2.37 .
3 Y 4c 9 Ge 4c 3.86 .
3 Y 4c 10 Ge 4c 3.73 .
3 Y 4c 11 Ge 4c 3.02 .
3 Y 4c 12 Ge 4c 2.51 .
4 Y 4c 5 Co 4c 3.88 .
4 Y 4c 6 Co 4c 3.89 .
4 Y 4c 7 Co 4c 2.37 .
4 Y 4c 8 Co 4c 2.78 .
4 Y 4c 9 Ge 4c 3.73 .
4 Y 4c 10 Ge 4c 3.86 .
4 Y 4c 11 Ge 4c 2.51 .
4 Y 4c 12 Ge 4c 3.02 .
5 Co 4c 6 Co 4c 3.37 .
5 Co 4c 7 Co 4c 3.83 .
5 Co 4c 8 Co 4c 5.05 .
5 Co 4c 9 Ge 4c 1.54 .
5 Co 4c 10 Ge 4c 2.46 .
5 Co 4c 11 Ge 4c 3.66 .
5 Co 4c 12 Ge 4c 5.21 .
6 Co 4c 7 Co 4c 5.05 .
6 Co 4c 8 Co 4c 3.83 .
6 Co 4c 9 Ge 4c 2.46 .
6 Co 4c 10 Ge 4c 1.54 .
6 Co 4c 11 Ge 4c 5.21 .
6 Co 4c 12 Ge 4c 3.66 .
7 Co 4c 8 Co 4c 3.37 .
7 Co 4c 9 Ge 4c 3.66 .
7 Co 4c 10 Ge 4c 5.21 .
7 Co 4c 11 Ge 4c 1.54 .
7 Co 4c 12 Ge 4c 2.46 .
8 Co 4c 9 Ge 4c 5.21 .
8 Co 4c 10 Ge 4c 3.66 .
8 Co 4c 11 Ge 4c 2.46 .
8 Co 4c 12 Ge 4c 1.54 .
9 Ge 4c 10 Ge 4c 3.04 .
9 Ge 4c 11 Ge 4c 4.11 .
9 Ge 4c 12 Ge 4c 5.01 .
10 Ge 4c 11 Ge 4c 5.01 .
10 Ge 4c 12 Ge 4c 4.11 .
11 Ge 4c 12 Ge 4c 3.04 .
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-1101785
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