Material:

YAl2Co

ID:

MMD-1950

Explore database:

Compounds with the same formula: YAl2Co (1 entry found)
Compounds with the same elements: Y-Al-Co (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

YAl2Co

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)

4.0311

b (Å)

10.0876

c (Å)

7.0211

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

285.508

Density (g/cm3)

4.695

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-538.8 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: YAl2Co

1 entry found

Compounds with the same elements: Y-Al-Co

6 entries found

Binary compounds in Y-Al system

No entries found

Binary compounds in Y-Co system

18 entries found

Binary compounds in Al-Co system

9 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 0.000000 0.059262 0.750000 -0.00 . .
2 Y 4c 0.500000 0.440738 0.250000 -0.00 . .
3 Y 4c 0.500000 0.559262 0.750000 -0.00 . .
4 Y 4c 0.000000 0.940738 0.250000 -0.00 . .
5 Al 8f 0.000000 0.338216 0.943579 -0.00 . .
6 Al 8f 0.500000 0.161784 0.056421 -0.00 . .
7 Al 8f 0.500000 0.161784 0.443579 -0.00 . .
8 Al 8f 0.000000 0.338216 0.556421 -0.00 . .
9 Al 8f 0.500000 0.838216 0.943579 -0.00 . .
10 Al 8f 0.000000 0.661784 0.056421 -0.00 . .
11 Al 8f 0.000000 0.661784 0.443579 -0.00 . .
12 Al 8f 0.500000 0.838216 0.556421 -0.00 . .
13 Co 4c 0.500000 0.283263 0.750000 -0.00 . .
14 Co 4c 0.000000 0.216737 0.250000 0.00 . .
15 Co 4c 0.000000 0.783263 0.750000 0.00 . .
16 Co 4c 0.500000 0.716737 0.250000 -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 5.59 .
1 Y 4c 3 Y 4c 5.43 .
1 Y 4c 4 Y 4c 3.71 .
1 Y 4c 5 Al 8f 3.13 .
1 Y 4c 6 Al 8f 3.12 .
1 Y 4c 7 Al 8f 3.12 .
1 Y 4c 8 Al 8f 3.13 .
1 Y 4c 9 Al 8f 3.30 .
1 Y 4c 10 Al 8f 4.55 .
1 Y 4c 11 Al 8f 4.55 .
1 Y 4c 12 Al 8f 3.30 .
1 Y 4c 13 Co 4c 3.03 .
1 Y 4c 14 Co 4c 3.85 .
1 Y 4c 15 Co 4c 2.78 .
1 Y 4c 16 Co 4c 5.32 .
2 Y 4c 3 Y 4c 3.71 .
2 Y 4c 4 Y 4c 5.43 .
2 Y 4c 5 Al 8f 3.12 .
2 Y 4c 6 Al 8f 3.13 .
2 Y 4c 7 Al 8f 3.13 .
2 Y 4c 8 Al 8f 3.12 .
2 Y 4c 9 Al 8f 4.55 .
2 Y 4c 10 Al 8f 3.30 .
2 Y 4c 11 Al 8f 3.30 .
2 Y 4c 12 Al 8f 4.55 .
2 Y 4c 13 Co 4c 3.85 .
2 Y 4c 14 Co 4c 3.03 .
2 Y 4c 15 Co 4c 5.32 .
2 Y 4c 16 Co 4c 2.78 .
3 Y 4c 4 Y 4c 5.59 .
3 Y 4c 5 Al 8f 3.30 .
3 Y 4c 6 Al 8f 4.55 .
3 Y 4c 7 Al 8f 4.55 .
3 Y 4c 8 Al 8f 3.30 .
3 Y 4c 9 Al 8f 3.13 .
3 Y 4c 10 Al 8f 3.12 .
3 Y 4c 11 Al 8f 3.12 .
3 Y 4c 12 Al 8f 3.13 .
3 Y 4c 13 Co 4c 2.78 .
3 Y 4c 14 Co 4c 5.32 .
3 Y 4c 15 Co 4c 3.03 .
3 Y 4c 16 Co 4c 3.85 .
4 Y 4c 5 Al 8f 4.55 .
4 Y 4c 6 Al 8f 3.30 .
4 Y 4c 7 Al 8f 3.30 .
4 Y 4c 8 Al 8f 4.55 .
4 Y 4c 9 Al 8f 3.12 .
4 Y 4c 10 Al 8f 3.13 .
4 Y 4c 11 Al 8f 3.13 .
4 Y 4c 12 Al 8f 3.12 .
4 Y 4c 13 Co 4c 5.32 .
4 Y 4c 14 Co 4c 2.78 .
4 Y 4c 15 Co 4c 3.85 .
4 Y 4c 16 Co 4c 3.03 .
5 Al 8f 6 Al 8f 2.80 .
5 Al 8f 7 Al 8f 4.42 .
5 Al 8f 8 Al 8f 2.72 .
5 Al 8f 9 Al 8f 5.43 .
5 Al 8f 10 Al 8f 3.36 .
5 Al 8f 11 Al 8f 4.79 .
5 Al 8f 12 Al 8f 6.07 .
5 Al 8f 13 Co 4c 2.49 .
5 Al 8f 14 Co 4c 2.48 .
5 Al 8f 15 Co 4c 4.69 .
5 Al 8f 16 Co 4c 4.82 .
6 Al 8f 7 Al 8f 2.72 .
6 Al 8f 8 Al 8f 4.42 .
6 Al 8f 9 Al 8f 3.36 .
6 Al 8f 10 Al 8f 5.43 .
6 Al 8f 11 Al 8f 6.07 .
6 Al 8f 12 Al 8f 4.79 .
6 Al 8f 13 Co 4c 2.48 .
6 Al 8f 14 Co 4c 2.49 .
6 Al 8f 15 Co 4c 4.82 .
6 Al 8f 16 Co 4c 4.69 .
7 Al 8f 8 Al 8f 2.80 .
7 Al 8f 9 Al 8f 4.79 .
7 Al 8f 10 Al 8f 6.07 .
7 Al 8f 11 Al 8f 5.43 .
7 Al 8f 12 Al 8f 3.36 .
7 Al 8f 13 Co 4c 2.48 .
7 Al 8f 14 Co 4c 2.49 .
7 Al 8f 15 Co 4c 4.82 .
7 Al 8f 16 Co 4c 4.69 .
8 Al 8f 9 Al 8f 6.07 .
8 Al 8f 10 Al 8f 4.79 .
8 Al 8f 11 Al 8f 3.36 .
8 Al 8f 12 Al 8f 5.43 .
8 Al 8f 13 Co 4c 2.49 .
8 Al 8f 14 Co 4c 2.48 .
8 Al 8f 15 Co 4c 4.69 .
8 Al 8f 16 Co 4c 4.82 .
9 Al 8f 10 Al 8f 2.80 .
9 Al 8f 11 Al 8f 4.42 .
9 Al 8f 12 Al 8f 2.72 .
9 Al 8f 13 Co 4c 4.69 .
9 Al 8f 14 Co 4c 4.82 .
9 Al 8f 15 Co 4c 2.49 .
9 Al 8f 16 Co 4c 2.48 .
10 Al 8f 11 Al 8f 2.72 .
10 Al 8f 12 Al 8f 4.42 .
10 Al 8f 13 Co 4c 4.82 .
10 Al 8f 14 Co 4c 4.69 .
10 Al 8f 15 Co 4c 2.48 .
10 Al 8f 16 Co 4c 2.49 .
11 Al 8f 12 Al 8f 2.80 .
11 Al 8f 13 Co 4c 4.82 .
11 Al 8f 14 Co 4c 4.69 .
11 Al 8f 15 Co 4c 2.48 .
11 Al 8f 16 Co 4c 2.49 .
12 Al 8f 13 Co 4c 4.69 .
12 Al 8f 14 Co 4c 4.82 .
12 Al 8f 15 Co 4c 2.49 .
12 Al 8f 16 Co 4c 2.48 .
13 Co 4c 14 Co 4c 4.10 .
13 Co 4c 15 Co 4c 5.43 .
13 Co 4c 16 Co 4c 5.61 .
14 Co 4c 15 Co 4c 5.61 .
14 Co 4c 16 Co 4c 5.43 .
15 Co 4c 16 Co 4c 4.10 .
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-16493
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