Crystal system |
trigonal |
Space group number |
166 |
Hermann-Mauguin |
R-3m |
Hall |
-R 3 2" |
Point group |
-3m |
Normalized formula |
Y2Mn3Co |
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) |
5.2251 |
b (Å) |
5.2251 |
c (Å) |
12.4128 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
120.000 |
Volume (Å3) |
293.484 |
Density (g/cm3) |
6.816 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
45.2 meV/atom |
Formation energy above hull |
|
Compounds with the same formula: Y2Mn3Co |
1 entry found |
Compounds with the same elements: Y-Mn-Co |
2 entries found |
Binary compounds in Y-Mn system |
3 entries found |
Binary compounds in Y-Co system |
18 entries found |
Binary compounds in Mn-Co system |
4 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
18.82 μB/cell |
Averaged magnetic moment |
1.05 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.75 T (= 596.8 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
-0.89 MJ/m3 (= -1.63 meV/cell) |
Magnetic easy axis |
ab plane |
Magnetic hardness parameter, κ |
1.42 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Y | 6c | 0.666667 | 0.333333 | 0.958800 | -0.24 | . | . |
2 | Y | 6c | 0.666667 | 0.333333 | 0.707867 | -0.24 | . | . |
3 | Y | 6c | 0.333333 | 0.666667 | 0.292133 | -0.24 | . | . |
4 | Y | 6c | 0.333333 | 0.666667 | 0.041200 | -0.24 | . | . |
5 | Y | 6c | 0.000000 | 0.000000 | 0.625467 | -0.24 | . | . |
6 | Y | 6c | 0.000000 | 0.000000 | 0.374533 | -0.24 | . | . |
7 | Mn | 9d | 0.333333 | 0.166667 | 0.166667 | 2.09 | . | . |
8 | Mn | 9d | 0.833333 | 0.166667 | 0.166667 | 2.09 | . | . |
9 | Mn | 9d | 0.833333 | 0.666667 | 0.166667 | 2.09 | . | . |
10 | Mn | 9d | 0.000000 | 0.500000 | 0.500000 | 2.09 | . | . |
11 | Mn | 9d | 0.500000 | 0.500000 | 0.500000 | 2.09 | . | . |
12 | Mn | 9d | 0.500000 | 0.000000 | 0.500000 | 2.09 | . | . |
13 | Mn | 9d | 0.666667 | 0.833333 | 0.833333 | 2.09 | . | . |
14 | Mn | 9d | 0.166667 | 0.833333 | 0.833333 | 2.09 | . | . |
15 | Mn | 9d | 0.166667 | 0.333333 | 0.833333 | 2.09 | . | . |
16 | Co | 3a | 0.666667 | 0.333333 | 0.333333 | 0.75 | . | . |
17 | Co | 3a | 0.333333 | 0.666667 | 0.666667 | 0.75 | . | . |
18 | Co | 3a | 0.000000 | 0.000000 | 0.000000 | 0.75 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Y | 6c | 2 | Y | 6c | 3.11 | . |
1 | Y | 6c | 3 | Y | 6c | 5.12 | . |
1 | Y | 6c | 4 | Y | 6c | 3.19 | . |
1 | Y | 6c | 5 | Y | 6c | 5.12 | . |
1 | Y | 6c | 6 | Y | 6c | 5.98 | . |
1 | Y | 6c | 7 | Mn | 9d | 2.99 | . |
1 | Y | 6c | 8 | Mn | 9d | 2.99 | . |
1 | Y | 6c | 9 | Mn | 9d | 2.99 | . |
1 | Y | 6c | 10 | Mn | 9d | 5.89 | . |
1 | Y | 6c | 11 | Mn | 9d | 5.89 | . |
1 | Y | 6c | 12 | Mn | 9d | 5.89 | . |
1 | Y | 6c | 13 | Mn | 9d | 3.04 | . |
1 | Y | 6c | 14 | Mn | 9d | 3.04 | . |
1 | Y | 6c | 15 | Mn | 9d | 3.04 | . |
1 | Y | 6c | 16 | Co | 3a | 4.65 | . |
1 | Y | 6c | 17 | Co | 3a | 4.72 | . |
1 | Y | 6c | 18 | Co | 3a | 3.06 | . |
2 | Y | 6c | 3 | Y | 6c | 5.98 | . |
2 | Y | 6c | 4 | Y | 6c | 5.12 | . |
2 | Y | 6c | 5 | Y | 6c | 3.19 | . |
2 | Y | 6c | 6 | Y | 6c | 5.12 | . |
2 | Y | 6c | 7 | Mn | 9d | 5.89 | . |
2 | Y | 6c | 8 | Mn | 9d | 5.89 | . |
2 | Y | 6c | 9 | Mn | 9d | 5.89 | . |
2 | Y | 6c | 10 | Mn | 9d | 2.99 | . |
2 | Y | 6c | 11 | Mn | 9d | 2.99 | . |
2 | Y | 6c | 12 | Mn | 9d | 2.99 | . |
2 | Y | 6c | 13 | Mn | 9d | 3.04 | . |
2 | Y | 6c | 14 | Mn | 9d | 3.04 | . |
2 | Y | 6c | 15 | Mn | 9d | 3.04 | . |
2 | Y | 6c | 16 | Co | 3a | 4.65 | . |
2 | Y | 6c | 17 | Co | 3a | 3.06 | . |
2 | Y | 6c | 18 | Co | 3a | 4.72 | . |
3 | Y | 6c | 4 | Y | 6c | 3.11 | . |
3 | Y | 6c | 5 | Y | 6c | 5.12 | . |
3 | Y | 6c | 6 | Y | 6c | 3.19 | . |
3 | Y | 6c | 7 | Mn | 9d | 3.04 | . |
3 | Y | 6c | 8 | Mn | 9d | 3.04 | . |
3 | Y | 6c | 9 | Mn | 9d | 3.04 | . |
3 | Y | 6c | 10 | Mn | 9d | 2.99 | . |
3 | Y | 6c | 11 | Mn | 9d | 2.99 | . |
3 | Y | 6c | 12 | Mn | 9d | 2.99 | . |
3 | Y | 6c | 13 | Mn | 9d | 5.89 | . |
3 | Y | 6c | 14 | Mn | 9d | 5.89 | . |
3 | Y | 6c | 15 | Mn | 9d | 5.89 | . |
3 | Y | 6c | 16 | Co | 3a | 3.06 | . |
3 | Y | 6c | 17 | Co | 3a | 4.65 | . |
3 | Y | 6c | 18 | Co | 3a | 4.72 | . |
4 | Y | 6c | 5 | Y | 6c | 5.98 | . |
4 | Y | 6c | 6 | Y | 6c | 5.12 | . |
4 | Y | 6c | 7 | Mn | 9d | 3.04 | . |
4 | Y | 6c | 8 | Mn | 9d | 3.04 | . |
4 | Y | 6c | 9 | Mn | 9d | 3.04 | . |
4 | Y | 6c | 10 | Mn | 9d | 5.89 | . |
4 | Y | 6c | 11 | Mn | 9d | 5.89 | . |
4 | Y | 6c | 12 | Mn | 9d | 5.89 | . |
4 | Y | 6c | 13 | Mn | 9d | 2.99 | . |
4 | Y | 6c | 14 | Mn | 9d | 2.99 | . |
4 | Y | 6c | 15 | Mn | 9d | 2.99 | . |
4 | Y | 6c | 16 | Co | 3a | 4.72 | . |
4 | Y | 6c | 17 | Co | 3a | 4.65 | . |
4 | Y | 6c | 18 | Co | 3a | 3.06 | . |
5 | Y | 6c | 6 | Y | 6c | 3.11 | . |
5 | Y | 6c | 7 | Mn | 9d | 5.89 | . |
5 | Y | 6c | 8 | Mn | 9d | 5.89 | . |
5 | Y | 6c | 9 | Mn | 9d | 5.89 | . |
5 | Y | 6c | 10 | Mn | 9d | 3.04 | . |
5 | Y | 6c | 11 | Mn | 9d | 3.04 | . |
5 | Y | 6c | 12 | Mn | 9d | 3.04 | . |
5 | Y | 6c | 13 | Mn | 9d | 2.99 | . |
5 | Y | 6c | 14 | Mn | 9d | 2.99 | . |
5 | Y | 6c | 15 | Mn | 9d | 2.99 | . |
5 | Y | 6c | 16 | Co | 3a | 4.72 | . |
5 | Y | 6c | 17 | Co | 3a | 3.06 | . |
5 | Y | 6c | 18 | Co | 3a | 4.65 | . |
6 | Y | 6c | 7 | Mn | 9d | 2.99 | . |
6 | Y | 6c | 8 | Mn | 9d | 2.99 | . |
6 | Y | 6c | 9 | Mn | 9d | 2.99 | . |
6 | Y | 6c | 10 | Mn | 9d | 3.04 | . |
6 | Y | 6c | 11 | Mn | 9d | 3.04 | . |
6 | Y | 6c | 12 | Mn | 9d | 3.04 | . |
6 | Y | 6c | 13 | Mn | 9d | 5.89 | . |
6 | Y | 6c | 14 | Mn | 9d | 5.89 | . |
6 | Y | 6c | 15 | Mn | 9d | 5.89 | . |
6 | Y | 6c | 16 | Co | 3a | 3.06 | . |
6 | Y | 6c | 17 | Co | 3a | 4.72 | . |
6 | Y | 6c | 18 | Co | 3a | 4.65 | . |
7 | Mn | 9d | 8 | Mn | 9d | 2.61 | . |
7 | Mn | 9d | 9 | Mn | 9d | 2.61 | . |
7 | Mn | 9d | 10 | Mn | 9d | 5.12 | . |
7 | Mn | 9d | 11 | Mn | 9d | 4.40 | . |
7 | Mn | 9d | 12 | Mn | 9d | 4.40 | . |
7 | Mn | 9d | 13 | Mn | 9d | 5.12 | . |
7 | Mn | 9d | 14 | Mn | 9d | 4.40 | . |
7 | Mn | 9d | 15 | Mn | 9d | 4.40 | . |
7 | Mn | 9d | 16 | Co | 3a | 2.56 | . |
7 | Mn | 9d | 17 | Co | 3a | 6.73 | . |
7 | Mn | 9d | 18 | Co | 3a | 2.56 | . |
8 | Mn | 9d | 9 | Mn | 9d | 2.61 | . |
8 | Mn | 9d | 10 | Mn | 9d | 4.40 | . |
8 | Mn | 9d | 11 | Mn | 9d | 5.12 | . |
8 | Mn | 9d | 12 | Mn | 9d | 4.40 | . |
8 | Mn | 9d | 13 | Mn | 9d | 4.40 | . |
8 | Mn | 9d | 14 | Mn | 9d | 5.12 | . |
8 | Mn | 9d | 15 | Mn | 9d | 4.40 | . |
8 | Mn | 9d | 16 | Co | 3a | 2.56 | . |
8 | Mn | 9d | 17 | Co | 3a | 6.73 | . |
8 | Mn | 9d | 18 | Co | 3a | 2.56 | . |
9 | Mn | 9d | 10 | Mn | 9d | 4.40 | . |
9 | Mn | 9d | 11 | Mn | 9d | 4.40 | . |
9 | Mn | 9d | 12 | Mn | 9d | 5.12 | . |
9 | Mn | 9d | 13 | Mn | 9d | 4.40 | . |
9 | Mn | 9d | 14 | Mn | 9d | 4.40 | . |
9 | Mn | 9d | 15 | Mn | 9d | 5.12 | . |
9 | Mn | 9d | 16 | Co | 3a | 2.56 | . |
9 | Mn | 9d | 17 | Co | 3a | 6.73 | . |
9 | Mn | 9d | 18 | Co | 3a | 2.56 | . |
10 | Mn | 9d | 11 | Mn | 9d | 2.61 | . |
10 | Mn | 9d | 12 | Mn | 9d | 2.61 | . |
10 | Mn | 9d | 13 | Mn | 9d | 5.12 | . |
10 | Mn | 9d | 14 | Mn | 9d | 4.40 | . |
10 | Mn | 9d | 15 | Mn | 9d | 4.40 | . |
10 | Mn | 9d | 16 | Co | 3a | 2.56 | . |
10 | Mn | 9d | 17 | Co | 3a | 2.56 | . |
10 | Mn | 9d | 18 | Co | 3a | 6.73 | . |
11 | Mn | 9d | 12 | Mn | 9d | 2.61 | . |
11 | Mn | 9d | 13 | Mn | 9d | 4.40 | . |
11 | Mn | 9d | 14 | Mn | 9d | 5.12 | . |
11 | Mn | 9d | 15 | Mn | 9d | 4.40 | . |
11 | Mn | 9d | 16 | Co | 3a | 2.56 | . |
11 | Mn | 9d | 17 | Co | 3a | 2.56 | . |
11 | Mn | 9d | 18 | Co | 3a | 6.73 | . |
12 | Mn | 9d | 13 | Mn | 9d | 4.40 | . |
12 | Mn | 9d | 14 | Mn | 9d | 4.40 | . |
12 | Mn | 9d | 15 | Mn | 9d | 5.12 | . |
12 | Mn | 9d | 16 | Co | 3a | 2.56 | . |
12 | Mn | 9d | 17 | Co | 3a | 2.56 | . |
12 | Mn | 9d | 18 | Co | 3a | 6.73 | . |
13 | Mn | 9d | 14 | Mn | 9d | 2.61 | . |
13 | Mn | 9d | 15 | Mn | 9d | 2.61 | . |
13 | Mn | 9d | 16 | Co | 3a | 6.73 | . |
13 | Mn | 9d | 17 | Co | 3a | 2.56 | . |
13 | Mn | 9d | 18 | Co | 3a | 2.56 | . |
14 | Mn | 9d | 15 | Mn | 9d | 2.61 | . |
14 | Mn | 9d | 16 | Co | 3a | 6.73 | . |
14 | Mn | 9d | 17 | Co | 3a | 2.56 | . |
14 | Mn | 9d | 18 | Co | 3a | 2.56 | . |
15 | Mn | 9d | 16 | Co | 3a | 6.73 | . |
15 | Mn | 9d | 17 | Co | 3a | 2.56 | . |
15 | Mn | 9d | 18 | Co | 3a | 2.56 | . |
16 | Co | 3a | 17 | Co | 3a | 5.12 | . |
16 | Co | 3a | 18 | Co | 3a | 5.12 | . |
17 | Co | 3a | 18 | Co | 3a | 5.12 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1216070 |