Material:

AlVCo

ID:

MMD-1888

Explore database:

Compounds with the same formula: AlVCo (1 entry found)
Compounds with the same elements: Al-V-Co (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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

AlVCo

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

8.0227

b (Å)

4.8792

c (Å)

7.9261

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

310.260

Density (g/cm3)

5.860

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-125.4 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: AlVCo

1 entry found

Compounds with the same elements: Al-V-Co

2 entries found

Binary compounds in Al-V system

No entries found

Binary compounds in Al-Co system

9 entries found

Binary compounds in V-Co system

7 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 Al 4c 0.000000 0.327942 0.322696 -0.00 . .
2 Al 4c 0.000000 0.662231 0.206590 -0.00 . .
3 Al 4c 0.000000 0.662231 0.793410 -0.00 . .
4 Al 4c 0.000000 0.327942 0.677304 -0.00 . .
5 Al 4c 0.500000 0.827942 0.322696 -0.00 . .
6 Al 4c 0.500000 0.162231 0.206590 -0.00 . .
7 Al 4c 0.500000 0.162231 0.793410 -0.00 . .
8 Al 4c 0.500000 0.827942 0.677304 -0.00 . .
9 V 2b 0.000000 0.839834 0.500000 -0.00 . .
10 V 2b 0.758882 0.416516 0.000000 -0.00 . .
11 V 4d 0.241118 0.416516 0.000000 -0.00 . .
12 V 4d 0.000000 0.169404 0.000000 0.00 . .
13 V 4d 0.500000 0.339834 0.500000 -0.00 . .
14 V 4d 0.258882 0.916516 0.000000 -0.00 . .
15 V 2a 0.741118 0.916516 0.000000 -0.00 . .
16 V 2a 0.500000 0.669404 0.000000 0.00 . .
17 Co 4c 0.000000 0.992757 0.254462 0.00 . .
18 Co 4c 0.000000 0.992757 0.745538 0.00 . .
19 Co 4c 0.243272 0.597364 0.500000 0.00 . .
20 Co 4c 0.756728 0.597364 0.500000 0.00 . .
21 Co 4e 0.500000 0.492757 0.254462 0.00 . .
22 Co 4e 0.500000 0.492757 0.745538 0.00 . .
23 Co 4e 0.743272 0.097364 0.500000 0.00 . .
24 Co 4e 0.256728 0.097364 0.500000 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 Al 4c 2 Al 4c 1.87 .
1 Al 4c 3 Al 4c 4.07 .
1 Al 4c 4 Al 4c 2.81 .
1 Al 4c 5 Al 4c 4.69 .
1 Al 4c 6 Al 4c 4.19 .
1 Al 4c 7 Al 4c 5.54 .
1 Al 4c 8 Al 4c 5.47 .
1 Al 4c 9 V 2b 2.77 .
1 Al 4c 10 V 2b 3.24 .
1 Al 4c 11 V 4d 3.24 .
1 Al 4c 12 V 4d 2.67 .
1 Al 4c 13 V 4d 4.25 .
1 Al 4c 14 V 4d 3.86 .
1 Al 4c 15 V 2a 3.86 .
1 Al 4c 16 V 2a 5.04 .
1 Al 4c 17 Co 4c 1.72 .
1 Al 4c 18 Co 4c 3.73 .
1 Al 4c 19 Co 4c 2.74 .
1 Al 4c 20 Co 4c 2.74 .
1 Al 4c 21 Co 4e 4.13 .
1 Al 4c 22 Co 4e 5.29 .
1 Al 4c 23 Co 4e 2.74 .
1 Al 4c 24 Co 4e 2.74 .
2 Al 4c 3 Al 4c 3.27 .
2 Al 4c 4 Al 4c 4.07 .
2 Al 4c 5 Al 4c 4.19 .
2 Al 4c 6 Al 4c 4.69 .
2 Al 4c 7 Al 4c 5.72 .
2 Al 4c 8 Al 4c 5.54 .
2 Al 4c 9 V 2b 2.48 .
2 Al 4c 10 V 2b 2.80 .
2 Al 4c 11 V 4d 2.80 .
2 Al 4c 12 V 4d 2.91 .
2 Al 4c 13 V 4d 4.90 .
2 Al 4c 14 V 4d 2.92 .
2 Al 4c 15 V 2a 2.92 .
2 Al 4c 16 V 2a 4.33 .
2 Al 4c 17 Co 4c 1.66 .
2 Al 4c 18 Co 4c 3.99 .
2 Al 4c 19 Co 4c 3.05 .
2 Al 4c 20 Co 4c 3.05 .
2 Al 4c 21 Co 4e 4.11 .
2 Al 4c 22 Co 4e 5.49 .
2 Al 4c 23 Co 4e 3.76 .
2 Al 4c 24 Co 4e 3.76 .
3 Al 4c 4 Al 4c 1.87 .
3 Al 4c 5 Al 4c 5.54 .
3 Al 4c 6 Al 4c 5.72 .
3 Al 4c 7 Al 4c 4.69 .
3 Al 4c 8 Al 4c 4.19 .
3 Al 4c 9 V 2b 2.48 .
3 Al 4c 10 V 2b 2.80 .
3 Al 4c 11 V 4d 2.80 .
3 Al 4c 12 V 4d 2.91 .
3 Al 4c 13 V 4d 4.90 .
3 Al 4c 14 V 4d 2.92 .
3 Al 4c 15 V 2a 2.92 .
3 Al 4c 16 V 2a 4.33 .
3 Al 4c 17 Co 4c 3.99 .
3 Al 4c 18 Co 4c 1.66 .
3 Al 4c 19 Co 4c 3.05 .
3 Al 4c 20 Co 4c 3.05 .
3 Al 4c 21 Co 4e 5.49 .
3 Al 4c 22 Co 4e 4.11 .
3 Al 4c 23 Co 4e 3.76 .
3 Al 4c 24 Co 4e 3.76 .
4 Al 4c 5 Al 4c 5.47 .
4 Al 4c 6 Al 4c 5.54 .
4 Al 4c 7 Al 4c 4.19 .
4 Al 4c 8 Al 4c 4.69 .
4 Al 4c 9 V 2b 2.77 .
4 Al 4c 10 V 2b 3.24 .
4 Al 4c 11 V 4d 3.24 .
4 Al 4c 12 V 4d 2.67 .
4 Al 4c 13 V 4d 4.25 .
4 Al 4c 14 V 4d 3.86 .
4 Al 4c 15 V 2a 3.86 .
4 Al 4c 16 V 2a 5.04 .
4 Al 4c 17 Co 4c 3.73 .
4 Al 4c 18 Co 4c 1.72 .
4 Al 4c 19 Co 4c 2.74 .
4 Al 4c 20 Co 4c 2.74 .
4 Al 4c 21 Co 4e 5.29 .
4 Al 4c 22 Co 4e 4.13 .
4 Al 4c 23 Co 4e 2.74 .
4 Al 4c 24 Co 4e 2.74 .
5 Al 4c 6 Al 4c 1.87 .
5 Al 4c 7 Al 4c 4.07 .
5 Al 4c 8 Al 4c 2.81 .
5 Al 4c 9 V 2b 4.25 .
5 Al 4c 10 V 2b 3.86 .
5 Al 4c 11 V 4d 3.86 .
5 Al 4c 12 V 4d 5.04 .
5 Al 4c 13 V 4d 2.77 .
5 Al 4c 14 V 4d 3.24 .
5 Al 4c 15 V 2a 3.24 .
5 Al 4c 16 V 2a 2.67 .
5 Al 4c 17 Co 4c 4.13 .
5 Al 4c 18 Co 4c 5.29 .
5 Al 4c 19 Co 4c 2.74 .
5 Al 4c 20 Co 4c 2.74 .
5 Al 4c 21 Co 4e 1.72 .
5 Al 4c 22 Co 4e 3.73 .
5 Al 4c 23 Co 4e 2.74 .
5 Al 4c 24 Co 4e 2.74 .
6 Al 4c 7 Al 4c 3.27 .
6 Al 4c 8 Al 4c 4.07 .
6 Al 4c 9 V 2b 4.90 .
6 Al 4c 10 V 2b 2.92 .
6 Al 4c 11 V 4d 2.92 .
6 Al 4c 12 V 4d 4.33 .
6 Al 4c 13 V 4d 2.48 .
6 Al 4c 14 V 4d 2.80 .
6 Al 4c 15 V 2a 2.80 .
6 Al 4c 16 V 2a 2.91 .
6 Al 4c 17 Co 4c 4.11 .
6 Al 4c 18 Co 4c 5.49 .
6 Al 4c 19 Co 4c 3.76 .
6 Al 4c 20 Co 4c 3.76 .
6 Al 4c 21 Co 4e 1.66 .
6 Al 4c 22 Co 4e 3.99 .
6 Al 4c 23 Co 4e 3.05 .
6 Al 4c 24 Co 4e 3.05 .
7 Al 4c 8 Al 4c 1.87 .
7 Al 4c 9 V 2b 4.90 .
7 Al 4c 10 V 2b 2.92 .
7 Al 4c 11 V 4d 2.92 .
7 Al 4c 12 V 4d 4.33 .
7 Al 4c 13 V 4d 2.48 .
7 Al 4c 14 V 4d 2.80 .
7 Al 4c 15 V 2a 2.80 .
7 Al 4c 16 V 2a 2.91 .
7 Al 4c 17 Co 4c 5.49 .
7 Al 4c 18 Co 4c 4.11 .
7 Al 4c 19 Co 4c 3.76 .
7 Al 4c 20 Co 4c 3.76 .
7 Al 4c 21 Co 4e 3.99 .
7 Al 4c 22 Co 4e 1.66 .
7 Al 4c 23 Co 4e 3.05 .
7 Al 4c 24 Co 4e 3.05 .
8 Al 4c 9 V 2b 4.25 .
8 Al 4c 10 V 2b 3.86 .
8 Al 4c 11 V 4d 3.86 .
8 Al 4c 12 V 4d 5.04 .
8 Al 4c 13 V 4d 2.77 .
8 Al 4c 14 V 4d 3.24 .
8 Al 4c 15 V 2a 3.24 .
8 Al 4c 16 V 2a 2.67 .
8 Al 4c 17 Co 4c 5.29 .
8 Al 4c 18 Co 4c 4.13 .
8 Al 4c 19 Co 4c 2.74 .
8 Al 4c 20 Co 4c 2.74 .
8 Al 4c 21 Co 4e 3.73 .
8 Al 4c 22 Co 4e 1.72 .
8 Al 4c 23 Co 4e 2.74 .
8 Al 4c 24 Co 4e 2.74 .
9 V 2b 10 V 2b 4.87 .
9 V 2b 11 V 4d 4.87 .
9 V 2b 12 V 4d 4.28 .
9 V 2b 13 V 4d 4.69 .
9 V 2b 14 V 4d 4.49 .
9 V 2b 15 V 2a 4.49 .
9 V 2b 16 V 2a 5.70 .
9 V 2b 17 Co 4c 2.08 .
9 V 2b 18 Co 4c 2.08 .
9 V 2b 19 Co 4c 2.28 .
9 V 2b 20 Co 4c 2.28 .
9 V 2b 21 Co 4e 4.77 .
9 V 2b 22 Co 4e 4.77 .
9 V 2b 23 Co 4e 2.41 .
9 V 2b 24 Co 4e 2.41 .
10 V 2b 11 V 4d 3.87 .
10 V 2b 12 V 4d 2.28 .
10 V 2b 13 V 4d 4.49 .
10 V 2b 14 V 4d 4.69 .
10 V 2b 15 V 2a 2.44 .
10 V 2b 16 V 2a 2.42 .
10 V 2b 17 Co 4c 3.48 .
10 V 2b 18 Co 4c 3.48 .
10 V 2b 19 Co 4c 5.62 .
10 V 2b 20 Co 4c 4.06 .
10 V 2b 21 Co 4e 2.92 .
10 V 2b 22 Co 4e 2.92 .
10 V 2b 23 Co 4e 4.26 .
10 V 2b 24 Co 4e 5.84 .
11 V 4d 12 V 4d 2.28 .
11 V 4d 13 V 4d 4.49 .
11 V 4d 14 V 4d 2.44 .
11 V 4d 15 V 2a 4.69 .
11 V 4d 16 V 2a 2.42 .
11 V 4d 17 Co 4c 3.48 .
11 V 4d 18 Co 4c 3.48 .
11 V 4d 19 Co 4c 4.06 .
11 V 4d 20 Co 4c 5.62 .
11 V 4d 21 Co 4e 2.92 .
11 V 4d 22 Co 4e 2.92 .
11 V 4d 23 Co 4e 5.84 .
11 V 4d 24 Co 4e 4.26 .
12 V 4d 13 V 4d 5.70 .
12 V 4d 14 V 4d 2.42 .
12 V 4d 15 V 2a 2.42 .
12 V 4d 16 V 2a 4.69 .
12 V 4d 17 Co 4c 2.19 .
12 V 4d 18 Co 4c 2.19 .
12 V 4d 19 Co 4c 4.89 .
12 V 4d 20 Co 4c 4.89 .
12 V 4d 21 Co 4e 4.76 .
12 V 4d 22 Co 4e 4.76 .
12 V 4d 23 Co 4e 4.48 .
12 V 4d 24 Co 4e 4.48 .
13 V 4d 14 V 4d 4.87 .
13 V 4d 15 V 2a 4.87 .
13 V 4d 16 V 2a 4.28 .
13 V 4d 17 Co 4c 4.77 .
13 V 4d 18 Co 4c 4.77 .
13 V 4d 19 Co 4c 2.41 .
13 V 4d 20 Co 4c 2.41 .
13 V 4d 21 Co 4e 2.08 .
13 V 4d 22 Co 4e 2.08 .
13 V 4d 23 Co 4e 2.28 .
13 V 4d 24 Co 4e 2.28 .
14 V 4d 15 V 2a 3.87 .
14 V 4d 16 V 2a 2.28 .
14 V 4d 17 Co 4c 2.92 .
14 V 4d 18 Co 4c 2.92 .
14 V 4d 19 Co 4c 4.26 .
14 V 4d 20 Co 4c 5.84 .
14 V 4d 21 Co 4e 3.48 .
14 V 4d 22 Co 4e 3.48 .
14 V 4d 23 Co 4e 5.62 .
14 V 4d 24 Co 4e 4.06 .
15 V 2a 16 V 2a 2.28 .
15 V 2a 17 Co 4c 2.92 .
15 V 2a 18 Co 4c 2.92 .
15 V 2a 19 Co 4c 5.84 .
15 V 2a 20 Co 4c 4.26 .
15 V 2a 21 Co 4e 3.48 .
15 V 2a 22 Co 4e 3.48 .
15 V 2a 23 Co 4e 4.06 .
15 V 2a 24 Co 4e 5.62 .
16 V 2a 17 Co 4c 4.76 .
16 V 2a 18 Co 4c 4.76 .
16 V 2a 19 Co 4c 4.48 .
16 V 2a 20 Co 4c 4.48 .
16 V 2a 21 Co 4e 2.19 .
16 V 2a 22 Co 4e 2.19 .
16 V 2a 23 Co 4e 4.89 .
16 V 2a 24 Co 4e 4.89 .
17 Co 4c 18 Co 4c 3.89 .
17 Co 4c 19 Co 4c 3.36 .
17 Co 4c 20 Co 4c 3.36 .
17 Co 4c 21 Co 4e 4.69 .
17 Co 4c 22 Co 4e 6.10 .
17 Co 4c 23 Co 4e 2.88 .
17 Co 4c 24 Co 4e 2.88 .
18 Co 4c 19 Co 4c 3.36 .
18 Co 4c 20 Co 4c 3.36 .
18 Co 4c 21 Co 4e 6.10 .
18 Co 4c 22 Co 4e 4.69 .
18 Co 4c 23 Co 4e 2.88 .
18 Co 4c 24 Co 4e 2.88 .
19 Co 4c 20 Co 4c 3.90 .
19 Co 4c 21 Co 4e 2.88 .
19 Co 4c 22 Co 4e 2.88 .
19 Co 4c 23 Co 4e 4.69 .
19 Co 4c 24 Co 4e 2.44 .
20 Co 4c 21 Co 4e 2.88 .
20 Co 4c 22 Co 4e 2.88 .
20 Co 4c 23 Co 4e 2.44 .
20 Co 4c 24 Co 4e 4.69 .
21 Co 4e 22 Co 4e 3.89 .
21 Co 4e 23 Co 4e 3.36 .
21 Co 4e 24 Co 4e 3.36 .
22 Co 4e 23 Co 4e 3.36 .
22 Co 4e 24 Co 4e 3.36 .
23 Co 4e 24 Co 4e 3.90 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1228974
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: