Material:

ZrAlCo

ID:

MMD-1825

Explore database:

Compounds with the same formula: ZrAlCo (1 entry found)
Compounds with the same elements: Zr-Al-Co (7 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

ZrAlCo

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)

8.1676

b (Å)

5.2180

c (Å)

8.9009

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

379.341

Density (g/cm3)

6.203

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-485.4 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: ZrAlCo

1 entry found

Compounds with the same elements: Zr-Al-Co

7 entries found

Binary compounds in Zr-Al system

No entries found

Binary compounds in Zr-Co system

42 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 Zr 4c 0.500000 0.834343 0.288728 -0.00 . .
2 Zr 4c 0.500000 0.169556 0.172706 -0.00 . .
3 Zr 4c 0.500000 0.169556 0.827294 -0.00 . .
4 Zr 4c 0.500000 0.834343 0.711272 -0.00 . .
5 Zr 4c 0.000000 0.334343 0.288728 -0.00 . .
6 Zr 4c 0.000000 0.669556 0.172706 -0.00 . .
7 Zr 4c 0.000000 0.669556 0.827294 -0.00 . .
8 Zr 4c 0.000000 0.334343 0.711272 -0.00 . .
9 Al 4c 0.500000 0.493081 0.234285 -0.00 . .
10 Al 4c 0.500000 0.493081 0.765715 -0.00 . .
11 Al 4c 0.745195 0.088366 0.500000 -0.00 . .
12 Al 4c 0.254805 0.088366 0.500000 -0.00 . .
13 Al 4e 0.000000 0.993081 0.234285 -0.00 . .
14 Al 4e 0.000000 0.993081 0.765715 -0.00 . .
15 Al 4e 0.245195 0.588366 0.500000 -0.00 . .
16 Al 4e 0.754805 0.588366 0.500000 -0.00 . .
17 Co 2b 0.500000 0.333144 0.500000 0.01 . .
18 Co 2b 0.261513 0.912394 0.000000 0.00 . .
19 Co 4d 0.738487 0.912394 0.000000 0.00 . .
20 Co 4d 0.500000 0.669674 0.000000 0.00 . .
21 Co 4d 0.000000 0.833144 0.500000 0.01 . .
22 Co 4d 0.761513 0.412394 0.000000 0.00 . .
23 Co 2a 0.238487 0.412394 0.000000 0.00 . .
24 Co 2a 0.000000 0.169674 0.000000 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 Zr 4c 2 Zr 4c 2.03 .
1 Zr 4c 3 Zr 4c 4.46 .
1 Zr 4c 4 Zr 4c 3.76 .
1 Zr 4c 5 Zr 4c 4.85 .
1 Zr 4c 6 Zr 4c 4.30 .
1 Zr 4c 7 Zr 4c 5.86 .
1 Zr 4c 8 Zr 4c 6.13 .
1 Zr 4c 9 Al 4c 1.85 .
1 Zr 4c 10 Al 4c 4.60 .
1 Zr 4c 11 Al 4c 3.05 .
1 Zr 4c 12 Al 4c 3.05 .
1 Zr 4c 13 Al 4e 4.20 .
1 Zr 4c 14 Al 4e 5.95 .
1 Zr 4c 15 Al 4e 3.08 .
1 Zr 4c 16 Al 4e 3.08 .
1 Zr 4c 17 Co 2b 3.21 .
1 Zr 4c 18 Co 2b 3.25 .
1 Zr 4c 19 Co 4d 3.25 .
1 Zr 4c 20 Co 4d 2.71 .
1 Zr 4c 21 Co 4d 4.50 .
1 Zr 4c 22 Co 4d 4.00 .
1 Zr 4c 23 Co 2a 4.00 .
1 Zr 4c 24 Co 2a 5.13 .
2 Zr 4c 3 Zr 4c 3.07 .
2 Zr 4c 4 Zr 4c 4.46 .
2 Zr 4c 5 Zr 4c 4.30 .
2 Zr 4c 6 Zr 4c 4.85 .
2 Zr 4c 7 Zr 4c 5.74 .
2 Zr 4c 8 Zr 4c 5.86 .
2 Zr 4c 9 Al 4c 1.77 .
2 Zr 4c 10 Al 4c 4.00 .
2 Zr 4c 11 Al 4c 3.56 .
2 Zr 4c 12 Al 4c 3.56 .
2 Zr 4c 13 Al 4e 4.22 .
2 Zr 4c 14 Al 4e 5.54 .
2 Zr 4c 15 Al 4e 4.19 .
2 Zr 4c 16 Al 4e 4.19 .
2 Zr 4c 17 Co 2b 3.04 .
2 Zr 4c 18 Co 2b 2.82 .
2 Zr 4c 19 Co 4d 2.82 .
2 Zr 4c 20 Co 4d 3.03 .
2 Zr 4c 21 Co 4d 5.31 .
2 Zr 4c 22 Co 4d 2.92 .
2 Zr 4c 23 Co 2a 2.92 .
2 Zr 4c 24 Co 2a 4.36 .
3 Zr 4c 4 Zr 4c 2.03 .
3 Zr 4c 5 Zr 4c 5.86 .
3 Zr 4c 6 Zr 4c 5.74 .
3 Zr 4c 7 Zr 4c 4.85 .
3 Zr 4c 8 Zr 4c 4.30 .
3 Zr 4c 9 Al 4c 4.00 .
3 Zr 4c 10 Al 4c 1.77 .
3 Zr 4c 11 Al 4c 3.56 .
3 Zr 4c 12 Al 4c 3.56 .
3 Zr 4c 13 Al 4e 5.54 .
3 Zr 4c 14 Al 4e 4.22 .
3 Zr 4c 15 Al 4e 4.19 .
3 Zr 4c 16 Al 4e 4.19 .
3 Zr 4c 17 Co 2b 3.04 .
3 Zr 4c 18 Co 2b 2.82 .
3 Zr 4c 19 Co 4d 2.82 .
3 Zr 4c 20 Co 4d 3.03 .
3 Zr 4c 21 Co 4d 5.31 .
3 Zr 4c 22 Co 4d 2.92 .
3 Zr 4c 23 Co 2a 2.92 .
3 Zr 4c 24 Co 2a 4.36 .
4 Zr 4c 5 Zr 4c 6.13 .
4 Zr 4c 6 Zr 4c 5.86 .
4 Zr 4c 7 Zr 4c 4.30 .
4 Zr 4c 8 Zr 4c 4.85 .
4 Zr 4c 9 Al 4c 4.60 .
4 Zr 4c 10 Al 4c 1.85 .
4 Zr 4c 11 Al 4c 3.05 .
4 Zr 4c 12 Al 4c 3.05 .
4 Zr 4c 13 Al 4e 5.95 .
4 Zr 4c 14 Al 4e 4.20 .
4 Zr 4c 15 Al 4e 3.08 .
4 Zr 4c 16 Al 4e 3.08 .
4 Zr 4c 17 Co 2b 3.21 .
4 Zr 4c 18 Co 2b 3.25 .
4 Zr 4c 19 Co 4d 3.25 .
4 Zr 4c 20 Co 4d 2.71 .
4 Zr 4c 21 Co 4d 4.50 .
4 Zr 4c 22 Co 4d 4.00 .
4 Zr 4c 23 Co 2a 4.00 .
4 Zr 4c 24 Co 2a 5.13 .
5 Zr 4c 6 Zr 4c 2.03 .
5 Zr 4c 7 Zr 4c 4.46 .
5 Zr 4c 8 Zr 4c 3.76 .
5 Zr 4c 9 Al 4c 4.20 .
5 Zr 4c 10 Al 4c 5.95 .
5 Zr 4c 11 Al 4c 3.08 .
5 Zr 4c 12 Al 4c 3.08 .
5 Zr 4c 13 Al 4e 1.85 .
5 Zr 4c 14 Al 4e 4.60 .
5 Zr 4c 15 Al 4e 3.05 .
5 Zr 4c 16 Al 4e 3.05 .
5 Zr 4c 17 Co 2b 4.50 .
5 Zr 4c 18 Co 2b 4.00 .
5 Zr 4c 19 Co 4d 4.00 .
5 Zr 4c 20 Co 4d 5.13 .
5 Zr 4c 21 Co 4d 3.21 .
5 Zr 4c 22 Co 4d 3.25 .
5 Zr 4c 23 Co 2a 3.25 .
5 Zr 4c 24 Co 2a 2.71 .
6 Zr 4c 7 Zr 4c 3.07 .
6 Zr 4c 8 Zr 4c 4.46 .
6 Zr 4c 9 Al 4c 4.22 .
6 Zr 4c 10 Al 4c 5.54 .
6 Zr 4c 11 Al 4c 4.19 .
6 Zr 4c 12 Al 4c 4.19 .
6 Zr 4c 13 Al 4e 1.77 .
6 Zr 4c 14 Al 4e 4.00 .
6 Zr 4c 15 Al 4e 3.56 .
6 Zr 4c 16 Al 4e 3.56 .
6 Zr 4c 17 Co 2b 5.31 .
6 Zr 4c 18 Co 2b 2.92 .
6 Zr 4c 19 Co 4d 2.92 .
6 Zr 4c 20 Co 4d 4.36 .
6 Zr 4c 21 Co 4d 3.04 .
6 Zr 4c 22 Co 4d 2.82 .
6 Zr 4c 23 Co 2a 2.82 .
6 Zr 4c 24 Co 2a 3.03 .
7 Zr 4c 8 Zr 4c 2.03 .
7 Zr 4c 9 Al 4c 5.54 .
7 Zr 4c 10 Al 4c 4.22 .
7 Zr 4c 11 Al 4c 4.19 .
7 Zr 4c 12 Al 4c 4.19 .
7 Zr 4c 13 Al 4e 4.00 .
7 Zr 4c 14 Al 4e 1.77 .
7 Zr 4c 15 Al 4e 3.56 .
7 Zr 4c 16 Al 4e 3.56 .
7 Zr 4c 17 Co 2b 5.31 .
7 Zr 4c 18 Co 2b 2.92 .
7 Zr 4c 19 Co 4d 2.92 .
7 Zr 4c 20 Co 4d 4.36 .
7 Zr 4c 21 Co 4d 3.04 .
7 Zr 4c 22 Co 4d 2.82 .
7 Zr 4c 23 Co 2a 2.82 .
7 Zr 4c 24 Co 2a 3.03 .
8 Zr 4c 9 Al 4c 5.95 .
8 Zr 4c 10 Al 4c 4.20 .
8 Zr 4c 11 Al 4c 3.08 .
8 Zr 4c 12 Al 4c 3.08 .
8 Zr 4c 13 Al 4e 4.60 .
8 Zr 4c 14 Al 4e 1.85 .
8 Zr 4c 15 Al 4e 3.05 .
8 Zr 4c 16 Al 4e 3.05 .
8 Zr 4c 17 Co 2b 4.50 .
8 Zr 4c 18 Co 2b 4.00 .
8 Zr 4c 19 Co 4d 4.00 .
8 Zr 4c 20 Co 4d 5.13 .
8 Zr 4c 21 Co 4d 3.21 .
8 Zr 4c 22 Co 4d 3.25 .
8 Zr 4c 23 Co 2a 3.25 .
8 Zr 4c 24 Co 2a 2.71 .
9 Al 4c 10 Al 4c 4.17 .
9 Al 4c 11 Al 4c 3.75 .
9 Al 4c 12 Al 4c 3.75 .
9 Al 4c 13 Al 4e 4.85 .
9 Al 4c 14 Al 4e 6.39 .
9 Al 4c 15 Al 4e 3.19 .
9 Al 4c 16 Al 4e 3.19 .
9 Al 4c 17 Co 2b 2.51 .
9 Al 4c 18 Co 2b 3.60 .
9 Al 4c 19 Co 4d 3.60 .
9 Al 4c 20 Co 4d 2.28 .
9 Al 4c 21 Co 4d 5.04 .
9 Al 4c 22 Co 4d 3.01 .
9 Al 4c 23 Co 2a 3.01 .
9 Al 4c 24 Co 2a 4.89 .
10 Al 4c 11 Al 4c 3.75 .
10 Al 4c 12 Al 4c 3.75 .
10 Al 4c 13 Al 4e 6.39 .
10 Al 4c 14 Al 4e 4.85 .
10 Al 4c 15 Al 4e 3.19 .
10 Al 4c 16 Al 4e 3.19 .
10 Al 4c 17 Co 2b 2.51 .
10 Al 4c 18 Co 2b 3.60 .
10 Al 4c 19 Co 4d 3.60 .
10 Al 4c 20 Co 4d 2.28 .
10 Al 4c 21 Co 4d 5.04 .
10 Al 4c 22 Co 4d 3.01 .
10 Al 4c 23 Co 2a 3.01 .
10 Al 4c 24 Co 2a 4.89 .
11 Al 4c 12 Al 4c 4.01 .
11 Al 4c 13 Al 4e 3.19 .
11 Al 4c 14 Al 4e 3.19 .
11 Al 4c 15 Al 4e 4.85 .
11 Al 4c 16 Al 4e 2.61 .
11 Al 4c 17 Co 2b 2.38 .
11 Al 4c 18 Co 2b 6.02 .
11 Al 4c 19 Co 4d 4.54 .
11 Al 4c 20 Co 4d 5.35 .
11 Al 4c 21 Co 4d 2.47 .
11 Al 4c 22 Co 4d 4.76 .
11 Al 4c 23 Co 2a 6.24 .
11 Al 4c 24 Co 2a 4.93 .
12 Al 4c 13 Al 4e 3.19 .
12 Al 4c 14 Al 4e 3.19 .
12 Al 4c 15 Al 4e 2.61 .
12 Al 4c 16 Al 4e 4.85 .
12 Al 4c 17 Co 2b 2.38 .
12 Al 4c 18 Co 2b 4.54 .
12 Al 4c 19 Co 4d 6.02 .
12 Al 4c 20 Co 4d 5.35 .
12 Al 4c 21 Co 4d 2.47 .
12 Al 4c 22 Co 4d 6.24 .
12 Al 4c 23 Co 2a 4.76 .
12 Al 4c 24 Co 2a 4.93 .
13 Al 4e 14 Al 4e 4.17 .
13 Al 4e 15 Al 4e 3.75 .
13 Al 4e 16 Al 4e 3.75 .
13 Al 4e 17 Co 2b 5.04 .
13 Al 4e 18 Co 2b 3.01 .
13 Al 4e 19 Co 4d 3.01 .
13 Al 4e 20 Co 4d 4.89 .
13 Al 4e 21 Co 4d 2.51 .
13 Al 4e 22 Co 4d 3.60 .
13 Al 4e 23 Co 2a 3.60 .
13 Al 4e 24 Co 2a 2.28 .
14 Al 4e 15 Al 4e 3.75 .
14 Al 4e 16 Al 4e 3.75 .
14 Al 4e 17 Co 2b 5.04 .
14 Al 4e 18 Co 2b 3.01 .
14 Al 4e 19 Co 4d 3.01 .
14 Al 4e 20 Co 4d 4.89 .
14 Al 4e 21 Co 4d 2.51 .
14 Al 4e 22 Co 4d 3.60 .
14 Al 4e 23 Co 2a 3.60 .
14 Al 4e 24 Co 2a 2.28 .
15 Al 4e 16 Al 4e 4.01 .
15 Al 4e 17 Co 2b 2.47 .
15 Al 4e 18 Co 2b 4.76 .
15 Al 4e 19 Co 4d 6.24 .
15 Al 4e 20 Co 4d 4.93 .
15 Al 4e 21 Co 4d 2.38 .
15 Al 4e 22 Co 4d 6.02 .
15 Al 4e 23 Co 2a 4.54 .
15 Al 4e 24 Co 2a 5.35 .
16 Al 4e 17 Co 2b 2.47 .
16 Al 4e 18 Co 2b 6.24 .
16 Al 4e 19 Co 4d 4.76 .
16 Al 4e 20 Co 4d 4.93 .
16 Al 4e 21 Co 4d 2.38 .
16 Al 4e 22 Co 4d 4.54 .
16 Al 4e 23 Co 2a 6.02 .
16 Al 4e 24 Co 2a 5.35 .
17 Co 2b 18 Co 2b 5.33 .
17 Co 2b 19 Co 4d 5.33 .
17 Co 2b 20 Co 4d 4.78 .
17 Co 2b 21 Co 4d 4.85 .
17 Co 2b 22 Co 4d 4.95 .
17 Co 2b 23 Co 2a 4.95 .
17 Co 2b 24 Co 2a 6.10 .
18 Co 2b 19 Co 4d 3.90 .
18 Co 2b 20 Co 4d 2.32 .
18 Co 2b 21 Co 4d 4.95 .
18 Co 2b 22 Co 4d 4.85 .
18 Co 2b 23 Co 2a 2.62 .
18 Co 2b 24 Co 2a 2.52 .
19 Co 4d 20 Co 4d 2.32 .
19 Co 4d 21 Co 4d 4.95 .
19 Co 4d 22 Co 4d 2.62 .
19 Co 4d 23 Co 2a 4.85 .
19 Co 4d 24 Co 2a 2.52 .
20 Co 4d 21 Co 4d 6.10 .
20 Co 4d 22 Co 4d 2.52 .
20 Co 4d 23 Co 2a 2.52 .
20 Co 4d 24 Co 2a 4.85 .
21 Co 4d 22 Co 4d 5.33 .
21 Co 4d 23 Co 2a 5.33 .
21 Co 4d 24 Co 2a 4.78 .
22 Co 4d 23 Co 2a 3.90 .
22 Co 4d 24 Co 2a 2.32 .
23 Co 2a 24 Co 2a 2.32 .
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-1215357
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