Crystal system |
trigonal |
Space group number |
166 |
Hermann-Mauguin |
R-3m |
Hall |
-R 3 2" |
Point group |
-3m |
Normalized formula |
Zr2Al3Co |
The number of formula units per unit cell |
3 |
The total number of atoms per unit cell |
18 |
The number of inequivalent sites per unit cell |
3 |
Structure search |
MP |
a (Å) |
5.2653 |
b (Å) |
5.2653 |
c (Å) |
12.4687 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
299.368 |
Density (g/cm3) |
5.364 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-526.6 meV/atom |
Formation energy above hull |
|
Compounds with the same formula: Zr2Al3Co |
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 |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
0.04 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 |
|
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Zr | 6c | 0.666667 | 0.333333 | 0.961558 | 0.00 | . | . |
2 | Zr | 6c | 0.666667 | 0.333333 | 0.705109 | 0.00 | . | . |
3 | Zr | 6c | 0.333333 | 0.666667 | 0.294891 | 0.00 | . | . |
4 | Zr | 6c | 0.333333 | 0.666667 | 0.038442 | 0.00 | . | . |
5 | Zr | 6c | 0.000000 | 0.000000 | 0.628224 | 0.00 | . | . |
6 | Zr | 6c | 0.000000 | 0.000000 | 0.371776 | 0.00 | . | . |
7 | Al | 9d | 0.333333 | 0.166667 | 0.166667 | -0.00 | . | . |
8 | Al | 9d | 0.833333 | 0.166667 | 0.166667 | -0.00 | . | . |
9 | Al | 9d | 0.833333 | 0.666667 | 0.166667 | -0.00 | . | . |
10 | Al | 9d | 0.000000 | 0.500000 | 0.500000 | -0.00 | . | . |
11 | Al | 9d | 0.500000 | 0.500000 | 0.500000 | -0.00 | . | . |
12 | Al | 9d | 0.500000 | 0.000000 | 0.500000 | -0.00 | . | . |
13 | Al | 9d | 0.666667 | 0.833333 | 0.833333 | -0.00 | . | . |
14 | Al | 9d | 0.166667 | 0.833333 | 0.833333 | -0.00 | . | . |
15 | Al | 9d | 0.166667 | 0.333333 | 0.833333 | -0.00 | . | . |
16 | Co | 3a | 0.666667 | 0.333333 | 0.333333 | 0.01 | . | . |
17 | Co | 3a | 0.333333 | 0.666667 | 0.666667 | 0.01 | . | . |
18 | Co | 3a | 0.000000 | 0.000000 | 0.000000 | 0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Zr | 6c | 2 | Zr | 6c | 3.20 | . |
1 | Zr | 6c | 3 | Zr | 6c | 5.15 | . |
1 | Zr | 6c | 4 | Zr | 6c | 3.19 | . |
1 | Zr | 6c | 5 | Zr | 6c | 5.15 | . |
1 | Zr | 6c | 6 | Zr | 6c | 5.95 | . |
1 | Zr | 6c | 7 | Al | 9d | 2.98 | . |
1 | Zr | 6c | 8 | Al | 9d | 2.98 | . |
1 | Zr | 6c | 9 | Al | 9d | 2.98 | . |
1 | Zr | 6c | 10 | Al | 9d | 5.95 | . |
1 | Zr | 6c | 11 | Al | 9d | 5.95 | . |
1 | Zr | 6c | 12 | Al | 9d | 5.95 | . |
1 | Zr | 6c | 13 | Al | 9d | 3.08 | . |
1 | Zr | 6c | 14 | Al | 9d | 3.08 | . |
1 | Zr | 6c | 15 | Al | 9d | 3.08 | . |
1 | Zr | 6c | 16 | Co | 3a | 4.64 | . |
1 | Zr | 6c | 17 | Co | 3a | 4.77 | . |
1 | Zr | 6c | 18 | Co | 3a | 3.08 | . |
2 | Zr | 6c | 3 | Zr | 6c | 5.95 | . |
2 | Zr | 6c | 4 | Zr | 6c | 5.15 | . |
2 | Zr | 6c | 5 | Zr | 6c | 3.19 | . |
2 | Zr | 6c | 6 | Zr | 6c | 5.15 | . |
2 | Zr | 6c | 7 | Al | 9d | 5.95 | . |
2 | Zr | 6c | 8 | Al | 9d | 5.95 | . |
2 | Zr | 6c | 9 | Al | 9d | 5.95 | . |
2 | Zr | 6c | 10 | Al | 9d | 2.98 | . |
2 | Zr | 6c | 11 | Al | 9d | 2.98 | . |
2 | Zr | 6c | 12 | Al | 9d | 2.98 | . |
2 | Zr | 6c | 13 | Al | 9d | 3.08 | . |
2 | Zr | 6c | 14 | Al | 9d | 3.08 | . |
2 | Zr | 6c | 15 | Al | 9d | 3.08 | . |
2 | Zr | 6c | 16 | Co | 3a | 4.64 | . |
2 | Zr | 6c | 17 | Co | 3a | 3.08 | . |
2 | Zr | 6c | 18 | Co | 3a | 4.77 | . |
3 | Zr | 6c | 4 | Zr | 6c | 3.20 | . |
3 | Zr | 6c | 5 | Zr | 6c | 5.15 | . |
3 | Zr | 6c | 6 | Zr | 6c | 3.19 | . |
3 | Zr | 6c | 7 | Al | 9d | 3.08 | . |
3 | Zr | 6c | 8 | Al | 9d | 3.08 | . |
3 | Zr | 6c | 9 | Al | 9d | 3.08 | . |
3 | Zr | 6c | 10 | Al | 9d | 2.98 | . |
3 | Zr | 6c | 11 | Al | 9d | 2.98 | . |
3 | Zr | 6c | 12 | Al | 9d | 2.98 | . |
3 | Zr | 6c | 13 | Al | 9d | 5.95 | . |
3 | Zr | 6c | 14 | Al | 9d | 5.95 | . |
3 | Zr | 6c | 15 | Al | 9d | 5.95 | . |
3 | Zr | 6c | 16 | Co | 3a | 3.08 | . |
3 | Zr | 6c | 17 | Co | 3a | 4.64 | . |
3 | Zr | 6c | 18 | Co | 3a | 4.77 | . |
4 | Zr | 6c | 5 | Zr | 6c | 5.95 | . |
4 | Zr | 6c | 6 | Zr | 6c | 5.15 | . |
4 | Zr | 6c | 7 | Al | 9d | 3.08 | . |
4 | Zr | 6c | 8 | Al | 9d | 3.08 | . |
4 | Zr | 6c | 9 | Al | 9d | 3.08 | . |
4 | Zr | 6c | 10 | Al | 9d | 5.95 | . |
4 | Zr | 6c | 11 | Al | 9d | 5.95 | . |
4 | Zr | 6c | 12 | Al | 9d | 5.95 | . |
4 | Zr | 6c | 13 | Al | 9d | 2.98 | . |
4 | Zr | 6c | 14 | Al | 9d | 2.98 | . |
4 | Zr | 6c | 15 | Al | 9d | 2.98 | . |
4 | Zr | 6c | 16 | Co | 3a | 4.77 | . |
4 | Zr | 6c | 17 | Co | 3a | 4.64 | . |
4 | Zr | 6c | 18 | Co | 3a | 3.08 | . |
5 | Zr | 6c | 6 | Zr | 6c | 3.20 | . |
5 | Zr | 6c | 7 | Al | 9d | 5.95 | . |
5 | Zr | 6c | 8 | Al | 9d | 5.95 | . |
5 | Zr | 6c | 9 | Al | 9d | 5.95 | . |
5 | Zr | 6c | 10 | Al | 9d | 3.08 | . |
5 | Zr | 6c | 11 | Al | 9d | 3.08 | . |
5 | Zr | 6c | 12 | Al | 9d | 3.08 | . |
5 | Zr | 6c | 13 | Al | 9d | 2.98 | . |
5 | Zr | 6c | 14 | Al | 9d | 2.98 | . |
5 | Zr | 6c | 15 | Al | 9d | 2.98 | . |
5 | Zr | 6c | 16 | Co | 3a | 4.77 | . |
5 | Zr | 6c | 17 | Co | 3a | 3.08 | . |
5 | Zr | 6c | 18 | Co | 3a | 4.64 | . |
6 | Zr | 6c | 7 | Al | 9d | 2.98 | . |
6 | Zr | 6c | 8 | Al | 9d | 2.98 | . |
6 | Zr | 6c | 9 | Al | 9d | 2.98 | . |
6 | Zr | 6c | 10 | Al | 9d | 3.08 | . |
6 | Zr | 6c | 11 | Al | 9d | 3.08 | . |
6 | Zr | 6c | 12 | Al | 9d | 3.08 | . |
6 | Zr | 6c | 13 | Al | 9d | 5.95 | . |
6 | Zr | 6c | 14 | Al | 9d | 5.95 | . |
6 | Zr | 6c | 15 | Al | 9d | 5.95 | . |
6 | Zr | 6c | 16 | Co | 3a | 3.08 | . |
6 | Zr | 6c | 17 | Co | 3a | 4.77 | . |
6 | Zr | 6c | 18 | Co | 3a | 4.64 | . |
7 | Al | 9d | 8 | Al | 9d | 2.63 | . |
7 | Al | 9d | 9 | Al | 9d | 2.63 | . |
7 | Al | 9d | 10 | Al | 9d | 5.15 | . |
7 | Al | 9d | 11 | Al | 9d | 4.43 | . |
7 | Al | 9d | 12 | Al | 9d | 4.43 | . |
7 | Al | 9d | 13 | Al | 9d | 5.15 | . |
7 | Al | 9d | 14 | Al | 9d | 4.43 | . |
7 | Al | 9d | 15 | Al | 9d | 4.43 | . |
7 | Al | 9d | 16 | Co | 3a | 2.57 | . |
7 | Al | 9d | 17 | Co | 3a | 6.77 | . |
7 | Al | 9d | 18 | Co | 3a | 2.57 | . |
8 | Al | 9d | 9 | Al | 9d | 2.63 | . |
8 | Al | 9d | 10 | Al | 9d | 4.43 | . |
8 | Al | 9d | 11 | Al | 9d | 5.15 | . |
8 | Al | 9d | 12 | Al | 9d | 4.43 | . |
8 | Al | 9d | 13 | Al | 9d | 4.43 | . |
8 | Al | 9d | 14 | Al | 9d | 5.15 | . |
8 | Al | 9d | 15 | Al | 9d | 4.43 | . |
8 | Al | 9d | 16 | Co | 3a | 2.57 | . |
8 | Al | 9d | 17 | Co | 3a | 6.77 | . |
8 | Al | 9d | 18 | Co | 3a | 2.57 | . |
9 | Al | 9d | 10 | Al | 9d | 4.43 | . |
9 | Al | 9d | 11 | Al | 9d | 4.43 | . |
9 | Al | 9d | 12 | Al | 9d | 5.15 | . |
9 | Al | 9d | 13 | Al | 9d | 4.43 | . |
9 | Al | 9d | 14 | Al | 9d | 4.43 | . |
9 | Al | 9d | 15 | Al | 9d | 5.15 | . |
9 | Al | 9d | 16 | Co | 3a | 2.57 | . |
9 | Al | 9d | 17 | Co | 3a | 6.77 | . |
9 | Al | 9d | 18 | Co | 3a | 2.57 | . |
10 | Al | 9d | 11 | Al | 9d | 2.63 | . |
10 | Al | 9d | 12 | Al | 9d | 2.63 | . |
10 | Al | 9d | 13 | Al | 9d | 5.15 | . |
10 | Al | 9d | 14 | Al | 9d | 4.43 | . |
10 | Al | 9d | 15 | Al | 9d | 4.43 | . |
10 | Al | 9d | 16 | Co | 3a | 2.57 | . |
10 | Al | 9d | 17 | Co | 3a | 2.57 | . |
10 | Al | 9d | 18 | Co | 3a | 6.77 | . |
11 | Al | 9d | 12 | Al | 9d | 2.63 | . |
11 | Al | 9d | 13 | Al | 9d | 4.43 | . |
11 | Al | 9d | 14 | Al | 9d | 5.15 | . |
11 | Al | 9d | 15 | Al | 9d | 4.43 | . |
11 | Al | 9d | 16 | Co | 3a | 2.57 | . |
11 | Al | 9d | 17 | Co | 3a | 2.57 | . |
11 | Al | 9d | 18 | Co | 3a | 6.77 | . |
12 | Al | 9d | 13 | Al | 9d | 4.43 | . |
12 | Al | 9d | 14 | Al | 9d | 4.43 | . |
12 | Al | 9d | 15 | Al | 9d | 5.15 | . |
12 | Al | 9d | 16 | Co | 3a | 2.57 | . |
12 | Al | 9d | 17 | Co | 3a | 2.57 | . |
12 | Al | 9d | 18 | Co | 3a | 6.77 | . |
13 | Al | 9d | 14 | Al | 9d | 2.63 | . |
13 | Al | 9d | 15 | Al | 9d | 2.63 | . |
13 | Al | 9d | 16 | Co | 3a | 6.77 | . |
13 | Al | 9d | 17 | Co | 3a | 2.57 | . |
13 | Al | 9d | 18 | Co | 3a | 2.57 | . |
14 | Al | 9d | 15 | Al | 9d | 2.63 | . |
14 | Al | 9d | 16 | Co | 3a | 6.77 | . |
14 | Al | 9d | 17 | Co | 3a | 2.57 | . |
14 | Al | 9d | 18 | Co | 3a | 2.57 | . |
15 | Al | 9d | 16 | Co | 3a | 6.77 | . |
15 | Al | 9d | 17 | Co | 3a | 2.57 | . |
15 | Al | 9d | 18 | Co | 3a | 2.57 | . |
16 | Co | 3a | 17 | Co | 3a | 5.15 | . |
16 | Co | 3a | 18 | Co | 3a | 5.15 | . |
17 | Co | 3a | 18 | Co | 3a | 5.15 | . |
DFT calculations |
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LMTO-GF calculations |
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References |
Materials Project: mp-1215510 |