Material:

Y3Co

ID:

MMD-1313

Explore database:

Compounds with the same formula: Y3Co (2 entries found)
Compounds with the same elements: Y-Co (18 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

Y3Co

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

3

Structure search

MP

Lattice parameters:

a (Å)

7.0158

b (Å)

9.4828

c (Å)

6.3144

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

420.094

Density (g/cm3)

5.149

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-138.0 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Y3Co

2 entries found

Compounds with the same elements: Y-Co

18 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 8d 0.325169 0.675555 0.067365 -0.00 . .
2 Y 8d 0.174831 0.175555 0.432635 -0.00 . .
3 Y 8d 0.674831 0.324445 0.567365 -0.00 . .
4 Y 8d 0.825169 0.824445 0.932635 -0.00 . .
5 Y 8d 0.674831 0.324445 0.932635 -0.00 . .
6 Y 8d 0.825169 0.824445 0.567365 -0.00 . .
7 Y 8d 0.325169 0.675555 0.432635 -0.00 . .
8 Y 8d 0.174831 0.175555 0.067365 -0.00 . .
9 Y 4c 0.862759 0.543666 0.250000 -0.00 . .
10 Y 4c 0.637241 0.043666 0.250000 -0.00 . .
11 Y 4c 0.137241 0.456334 0.750000 -0.00 . .
12 Y 4c 0.362759 0.956334 0.750000 -0.00 . .
13 Co 4c 0.047732 0.888263 0.250000 0.00 . .
14 Co 4c 0.452268 0.388263 0.250000 0.00 . .
15 Co 4c 0.952268 0.111737 0.750000 0.00 . .
16 Co 4c 0.547732 0.611737 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 8d 2 Y 8d 5.38 .
1 Y 8d 3 Y 8d 5.20 .
1 Y 8d 4 Y 8d 3.88 .
1 Y 8d 5 Y 8d 4.22 .
1 Y 8d 6 Y 8d 4.93 .
1 Y 8d 7 Y 8d 2.31 .
1 Y 8d 8 Y 8d 4.86 .
1 Y 8d 9 Y 4c 3.66 .
1 Y 8d 10 Y 4c 4.28 .
1 Y 8d 11 Y 4c 3.17 .
1 Y 8d 12 Y 4c 3.34 .
1 Y 8d 13 Co 4c 3.03 .
1 Y 8d 14 Co 4c 3.09 .
1 Y 8d 15 Co 4c 5.29 .
1 Y 8d 16 Co 4c 2.61 .
2 Y 8d 3 Y 8d 3.88 .
2 Y 8d 4 Y 8d 5.20 .
2 Y 8d 5 Y 8d 4.93 .
2 Y 8d 6 Y 8d 4.22 .
2 Y 8d 7 Y 8d 4.86 .
2 Y 8d 8 Y 8d 2.31 .
2 Y 8d 9 Y 4c 4.28 .
2 Y 8d 10 Y 4c 3.66 .
2 Y 8d 11 Y 4c 3.34 .
2 Y 8d 12 Y 4c 3.17 .
2 Y 8d 13 Co 4c 3.09 .
2 Y 8d 14 Co 4c 3.03 .
2 Y 8d 15 Co 4c 2.61 .
2 Y 8d 16 Co 4c 5.29 .
3 Y 8d 4 Y 8d 5.38 .
3 Y 8d 5 Y 8d 2.31 .
3 Y 8d 6 Y 8d 4.86 .
3 Y 8d 7 Y 8d 4.22 .
3 Y 8d 8 Y 8d 4.93 .
3 Y 8d 9 Y 4c 3.17 .
3 Y 8d 10 Y 4c 3.34 .
3 Y 8d 11 Y 4c 3.66 .
3 Y 8d 12 Y 4c 4.28 .
3 Y 8d 13 Co 4c 5.29 .
3 Y 8d 14 Co 4c 2.61 .
3 Y 8d 15 Co 4c 3.03 .
3 Y 8d 16 Co 4c 3.09 .
4 Y 8d 5 Y 8d 4.86 .
4 Y 8d 6 Y 8d 2.31 .
4 Y 8d 7 Y 8d 4.93 .
4 Y 8d 8 Y 8d 4.22 .
4 Y 8d 9 Y 4c 3.34 .
4 Y 8d 10 Y 4c 3.17 .
4 Y 8d 11 Y 4c 4.28 .
4 Y 8d 12 Y 4c 3.66 .
4 Y 8d 13 Co 4c 2.61 .
4 Y 8d 14 Co 4c 5.29 .
4 Y 8d 15 Co 4c 3.09 .
4 Y 8d 16 Co 4c 3.03 .
5 Y 8d 6 Y 8d 5.38 .
5 Y 8d 7 Y 8d 5.20 .
5 Y 8d 8 Y 8d 3.88 .
5 Y 8d 9 Y 4c 3.17 .
5 Y 8d 10 Y 4c 3.34 .
5 Y 8d 11 Y 4c 3.66 .
5 Y 8d 12 Y 4c 4.28 .
5 Y 8d 13 Co 4c 5.29 .
5 Y 8d 14 Co 4c 2.61 .
5 Y 8d 15 Co 4c 3.03 .
5 Y 8d 16 Co 4c 3.09 .
6 Y 8d 7 Y 8d 3.88 .
6 Y 8d 8 Y 8d 5.20 .
6 Y 8d 9 Y 4c 3.34 .
6 Y 8d 10 Y 4c 3.17 .
6 Y 8d 11 Y 4c 4.28 .
6 Y 8d 12 Y 4c 3.66 .
6 Y 8d 13 Co 4c 2.61 .
6 Y 8d 14 Co 4c 5.29 .
6 Y 8d 15 Co 4c 3.09 .
6 Y 8d 16 Co 4c 3.03 .
7 Y 8d 8 Y 8d 5.38 .
7 Y 8d 9 Y 4c 3.66 .
7 Y 8d 10 Y 4c 4.28 .
7 Y 8d 11 Y 4c 3.17 .
7 Y 8d 12 Y 4c 3.34 .
7 Y 8d 13 Co 4c 3.03 .
7 Y 8d 14 Co 4c 3.09 .
7 Y 8d 15 Co 4c 5.29 .
7 Y 8d 16 Co 4c 2.61 .
8 Y 8d 9 Y 4c 4.28 .
8 Y 8d 10 Y 4c 3.66 .
8 Y 8d 11 Y 4c 3.34 .
8 Y 8d 12 Y 4c 3.17 .
8 Y 8d 13 Co 4c 3.09 .
8 Y 8d 14 Co 4c 3.03 .
8 Y 8d 15 Co 4c 2.61 .
8 Y 8d 16 Co 4c 5.29 .
9 Y 4c 10 Y 4c 5.00 .
9 Y 4c 11 Y 4c 3.79 .
9 Y 4c 12 Y 4c 6.13 .
9 Y 4c 13 Co 4c 3.52 .
9 Y 4c 14 Co 4c 3.24 .
9 Y 4c 15 Co 4c 5.21 .
9 Y 4c 16 Co 4c 3.91 .
10 Y 4c 11 Y 4c 6.13 .
10 Y 4c 12 Y 4c 3.79 .
10 Y 4c 13 Co 4c 3.24 .
10 Y 4c 14 Co 4c 3.52 .
10 Y 4c 15 Co 4c 3.91 .
10 Y 4c 16 Co 4c 5.21 .
11 Y 4c 12 Y 4c 5.00 .
11 Y 4c 13 Co 4c 5.21 .
11 Y 4c 14 Co 4c 3.91 .
11 Y 4c 15 Co 4c 3.52 .
11 Y 4c 16 Co 4c 3.24 .
12 Y 4c 13 Co 4c 3.91 .
12 Y 4c 14 Co 4c 5.21 .
12 Y 4c 15 Co 4c 3.24 .
12 Y 4c 16 Co 4c 3.52 .
13 Co 4c 14 Co 4c 5.53 .
13 Co 4c 15 Co 4c 3.86 .
13 Co 4c 16 Co 4c 5.40 .
14 Co 4c 15 Co 4c 5.40 .
14 Co 4c 16 Co 4c 3.86 .
15 Co 4c 16 Co 4c 5.53 .
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-1105598
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