Crystal system |
orthorhombic |
Space group number |
71 |
Hermann-Mauguin |
Immm |
Hall |
-I 2 2 |
Point group |
mmm |
Normalized formula |
Co2B4Mo |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
14 |
The number of inequivalent sites per unit cell |
4 |
Structure search |
MP |
a (Å) |
3.0282 |
b (Å) |
3.0711 |
c (Å) |
12.4598 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
115.878 |
Density (g/cm3) |
7.367 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-415.0 meV/atom |
Formation energy above hull |
|
Compounds with the same formula: Co2B4Mo |
1 entry found |
Compounds with the same elements: Co-B-Mo |
4 entries found |
Binary compounds in Co-B system |
6 entries found |
Binary compounds in Co-Mo system |
7 entries found |
Binary compounds in B-Mo system |
No entries found |
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) |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | Co | 4i | 0.500000 | 0.500000 | 0.314416 | -0.00 | . | . |
2 | Co | 4i | 0.000000 | 0.000000 | 0.185584 | -0.00 | . | . |
3 | Co | 4i | 0.000000 | 0.000000 | 0.814416 | -0.00 | . | . |
4 | Co | 4i | 0.500000 | 0.500000 | 0.685584 | -0.00 | . | . |
5 | B | 4j | 0.500000 | 0.000000 | 0.424991 | 0.00 | . | . |
6 | B | 4j | 0.000000 | 0.500000 | 0.075009 | 0.00 | . | . |
7 | B | 4j | 0.000000 | 0.000000 | 0.348361 | 0.00 | . | . |
8 | B | 4j | 0.500000 | 0.500000 | 0.151639 | 0.00 | . | . |
9 | B | 4i | 0.000000 | 0.500000 | 0.924991 | 0.00 | . | . |
10 | B | 4i | 0.500000 | 0.000000 | 0.575009 | 0.00 | . | . |
11 | B | 4i | 0.500000 | 0.500000 | 0.848361 | 0.00 | . | . |
12 | B | 4i | 0.000000 | 0.000000 | 0.651639 | 0.00 | . | . |
13 | Mo | 2b | 0.500000 | 0.000000 | 0.000000 | -0.00 | . | . |
14 | Mo | 2b | 0.000000 | 0.500000 | 0.500000 | -0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Co | 4i | 2 | Co | 4i | 2.69 | . |
1 | Co | 4i | 3 | Co | 4i | 6.59 | . |
1 | Co | 4i | 4 | Co | 4i | 4.62 | . |
1 | Co | 4i | 5 | B | 4j | 2.06 | . |
1 | Co | 4i | 6 | B | 4j | 3.35 | . |
1 | Co | 4i | 7 | B | 4j | 2.20 | . |
1 | Co | 4i | 8 | B | 4j | 2.03 | . |
1 | Co | 4i | 9 | B | 4i | 5.08 | . |
1 | Co | 4i | 10 | B | 4i | 3.59 | . |
1 | Co | 4i | 11 | B | 4i | 5.81 | . |
1 | Co | 4i | 12 | B | 4i | 4.72 | . |
1 | Co | 4i | 13 | Mo | 2b | 4.21 | . |
1 | Co | 4i | 14 | Mo | 2b | 2.76 | . |
2 | Co | 4i | 3 | Co | 4i | 4.62 | . |
2 | Co | 4i | 4 | Co | 4i | 6.59 | . |
2 | Co | 4i | 5 | B | 4j | 3.35 | . |
2 | Co | 4i | 6 | B | 4j | 2.06 | . |
2 | Co | 4i | 7 | B | 4j | 2.03 | . |
2 | Co | 4i | 8 | B | 4j | 2.20 | . |
2 | Co | 4i | 9 | B | 4i | 3.59 | . |
2 | Co | 4i | 10 | B | 4i | 5.08 | . |
2 | Co | 4i | 11 | B | 4i | 4.72 | . |
2 | Co | 4i | 12 | B | 4i | 5.81 | . |
2 | Co | 4i | 13 | Mo | 2b | 2.76 | . |
2 | Co | 4i | 14 | Mo | 2b | 4.21 | . |
3 | Co | 4i | 4 | Co | 4i | 2.69 | . |
3 | Co | 4i | 5 | B | 4j | 5.08 | . |
3 | Co | 4i | 6 | B | 4j | 3.59 | . |
3 | Co | 4i | 7 | B | 4j | 5.81 | . |
3 | Co | 4i | 8 | B | 4j | 4.72 | . |
3 | Co | 4i | 9 | B | 4i | 2.06 | . |
3 | Co | 4i | 10 | B | 4i | 3.35 | . |
3 | Co | 4i | 11 | B | 4i | 2.20 | . |
3 | Co | 4i | 12 | B | 4i | 2.03 | . |
3 | Co | 4i | 13 | Mo | 2b | 2.76 | . |
3 | Co | 4i | 14 | Mo | 2b | 4.21 | . |
4 | Co | 4i | 5 | B | 4j | 3.59 | . |
4 | Co | 4i | 6 | B | 4j | 5.08 | . |
4 | Co | 4i | 7 | B | 4j | 4.72 | . |
4 | Co | 4i | 8 | B | 4j | 5.81 | . |
4 | Co | 4i | 9 | B | 4i | 3.35 | . |
4 | Co | 4i | 10 | B | 4i | 2.06 | . |
4 | Co | 4i | 11 | B | 4i | 2.03 | . |
4 | Co | 4i | 12 | B | 4i | 2.20 | . |
4 | Co | 4i | 13 | Mo | 2b | 4.21 | . |
4 | Co | 4i | 14 | Mo | 2b | 2.76 | . |
5 | B | 4j | 6 | B | 4j | 4.86 | . |
5 | B | 4j | 7 | B | 4j | 1.79 | . |
5 | B | 4j | 8 | B | 4j | 3.74 | . |
5 | B | 4j | 9 | B | 4i | 6.59 | . |
5 | B | 4j | 10 | B | 4i | 1.87 | . |
5 | B | 4j | 11 | B | 4i | 5.49 | . |
5 | B | 4j | 12 | B | 4i | 3.20 | . |
5 | B | 4j | 13 | Mo | 2b | 5.30 | . |
5 | B | 4j | 14 | Mo | 2b | 2.35 | . |
6 | B | 4j | 7 | B | 4j | 3.74 | . |
6 | B | 4j | 8 | B | 4j | 1.79 | . |
6 | B | 4j | 9 | B | 4i | 1.87 | . |
6 | B | 4j | 10 | B | 4i | 6.59 | . |
6 | B | 4j | 11 | B | 4i | 3.20 | . |
6 | B | 4j | 12 | B | 4i | 5.49 | . |
6 | B | 4j | 13 | Mo | 2b | 2.35 | . |
6 | B | 4j | 14 | Mo | 2b | 5.30 | . |
7 | B | 4j | 8 | B | 4j | 3.26 | . |
7 | B | 4j | 9 | B | 4i | 5.49 | . |
7 | B | 4j | 10 | B | 4i | 3.20 | . |
7 | B | 4j | 11 | B | 4i | 6.59 | . |
7 | B | 4j | 12 | B | 4i | 3.78 | . |
7 | B | 4j | 13 | Mo | 2b | 4.60 | . |
7 | B | 4j | 14 | Mo | 2b | 2.43 | . |
8 | B | 4j | 9 | B | 4i | 3.20 | . |
8 | B | 4j | 10 | B | 4i | 5.49 | . |
8 | B | 4j | 11 | B | 4i | 3.78 | . |
8 | B | 4j | 12 | B | 4i | 6.59 | . |
8 | B | 4j | 13 | Mo | 2b | 2.43 | . |
8 | B | 4j | 14 | Mo | 2b | 4.60 | . |
9 | B | 4i | 10 | B | 4i | 4.86 | . |
9 | B | 4i | 11 | B | 4i | 1.79 | . |
9 | B | 4i | 12 | B | 4i | 3.74 | . |
9 | B | 4i | 13 | Mo | 2b | 2.35 | . |
9 | B | 4i | 14 | Mo | 2b | 5.30 | . |
10 | B | 4i | 11 | B | 4i | 3.74 | . |
10 | B | 4i | 12 | B | 4i | 1.79 | . |
10 | B | 4i | 13 | Mo | 2b | 5.30 | . |
10 | B | 4i | 14 | Mo | 2b | 2.35 | . |
11 | B | 4i | 12 | B | 4i | 3.26 | . |
11 | B | 4i | 13 | Mo | 2b | 2.43 | . |
11 | B | 4i | 14 | Mo | 2b | 4.60 | . |
12 | B | 4i | 13 | Mo | 2b | 4.60 | . |
12 | B | 4i | 14 | Mo | 2b | 2.43 | . |
13 | Mo | 2b | 14 | Mo | 2b | 6.59 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-10055 |