Material:

Y2(CoCu)5

ID:

MMD-1845

Explore database:

Compounds with the same formula: Y2(CoCu)5 (1 entry found)
Compounds with the same elements: Y-Co-Cu (2 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

47

Hermann-Mauguin

Pmmm

Hall

-P 2 2

Point group

mmm

Structure data:

Normalized formula

Y2(CoCu)5

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

4.0509

b (Å)

4.9912

c (Å)

8.5522

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

172.916

Density (g/cm3)

7.588

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-59.0 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: Y2(CoCu)5

1 entry found

Compounds with the same elements: Y-Co-Cu

2 entries found

Binary compounds in Y-Co system

18 entries found

Binary compounds in Y-Cu system

No entries found

Binary compounds in Co-Cu system

1 entry found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.78 μB/cell

Averaged magnetic moment

0.48 μB/atom

Magnetic polarization, Js = μ0Ms

0.39 T (= 310.4 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 1e 0.000000 0.500000 0.000000 -0.08 . .
2 Y 1c 0.000000 0.000000 0.500000 -0.10 . .
3 Co 2r 0.000000 0.500000 0.345633 1.34 . .
4 Co 2r 0.000000 0.000000 0.835800 1.16 . .
5 Co 2q 0.000000 0.000000 0.164200 1.16 . .
6 Co 2q 0.000000 0.500000 0.654367 1.34 . .
7 Co 1h 0.500000 0.500000 0.500000 1.44 . .
8 Cu 1b 0.500000 0.000000 0.000000 0.00 . .
9 Cu 4v 0.500000 0.750257 0.251431 0.02 . .
10 Cu 4v 0.500000 0.249743 0.748569 0.02 . .
11 Cu 4v 0.500000 0.249743 0.251431 0.02 . .
12 Cu 4v 0.500000 0.750257 0.748569 0.02 . .
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 1e 2 Y 1c 4.95 .
1 Y 1e 3 Co 2r 2.96 .
1 Y 1e 4 Co 2r 2.86 .
1 Y 1e 5 Co 2q 2.86 .
1 Y 1e 6 Co 2q 2.96 .
1 Y 1e 7 Co 1h 4.73 .
1 Y 1e 8 Cu 1b 3.21 .
1 Y 1e 9 Cu 4v 3.21 .
1 Y 1e 10 Cu 4v 3.21 .
1 Y 1e 11 Cu 4v 3.21 .
1 Y 1e 12 Cu 4v 3.21 .
2 Y 1c 3 Co 2r 2.82 .
2 Y 1c 4 Co 2r 2.87 .
2 Y 1c 5 Co 2q 2.87 .
2 Y 1c 6 Co 2q 2.82 .
2 Y 1c 7 Co 1h 3.21 .
2 Y 1c 8 Cu 1b 4.73 .
2 Y 1c 9 Cu 4v 3.19 .
2 Y 1c 10 Cu 4v 3.19 .
2 Y 1c 11 Cu 4v 3.19 .
2 Y 1c 12 Cu 4v 3.19 .
3 Co 2r 4 Co 2r 4.88 .
3 Co 2r 5 Co 2q 2.94 .
3 Co 2r 6 Co 2q 2.64 .
3 Co 2r 7 Co 1h 2.42 .
3 Co 2r 8 Cu 1b 4.37 .
3 Co 2r 9 Cu 4v 2.51 .
3 Co 2r 10 Cu 4v 4.19 .
3 Co 2r 11 Cu 4v 2.51 .
3 Co 2r 12 Cu 4v 4.19 .
4 Co 2r 5 Co 2q 2.81 .
4 Co 2r 6 Co 2q 2.94 .
4 Co 2r 7 Co 1h 4.31 .
4 Co 2r 8 Cu 1b 2.46 .
4 Co 2r 9 Cu 4v 4.28 .
4 Co 2r 10 Cu 4v 2.49 .
4 Co 2r 11 Cu 4v 4.28 .
4 Co 2r 12 Cu 4v 2.49 .
5 Co 2q 6 Co 2q 4.88 .
5 Co 2q 7 Co 1h 4.31 .
5 Co 2q 8 Cu 1b 2.46 .
5 Co 2q 9 Cu 4v 2.49 .
5 Co 2q 10 Cu 4v 4.28 .
5 Co 2q 11 Cu 4v 2.49 .
5 Co 2q 12 Cu 4v 4.28 .
6 Co 2q 7 Co 1h 2.42 .
6 Co 2q 8 Cu 1b 4.37 .
6 Co 2q 9 Cu 4v 4.19 .
6 Co 2q 10 Cu 4v 2.51 .
6 Co 2q 11 Cu 4v 4.19 .
6 Co 2q 12 Cu 4v 2.51 .
7 Co 1h 8 Cu 1b 4.95 .
7 Co 1h 9 Cu 4v 2.47 .
7 Co 1h 10 Cu 4v 2.47 .
7 Co 1h 11 Cu 4v 2.47 .
7 Co 1h 12 Cu 4v 2.47 .
8 Cu 1b 9 Cu 4v 2.49 .
8 Cu 1b 10 Cu 4v 2.49 .
8 Cu 1b 11 Cu 4v 2.49 .
8 Cu 1b 12 Cu 4v 2.49 .
9 Cu 4v 10 Cu 4v 4.93 .
9 Cu 4v 11 Cu 4v 2.49 .
9 Cu 4v 12 Cu 4v 4.25 .
10 Cu 4v 11 Cu 4v 4.25 .
10 Cu 4v 12 Cu 4v 2.49 .
11 Cu 4v 12 Cu 4v 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:


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-1216214
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