Crystal system |
tetragonal |
Space group number |
123 |
Hermann-Mauguin |
P4/mmm |
Hall |
-P 4 2 |
Point group |
4/mmm |
Normalized formula |
Zr2Co10C |
The number of formula units per unit cell |
1 |
The total number of atoms per unit cell |
13 |
The number of inequivalent sites per unit cell |
7 |
Structure search |
AGA search |
a (Å) |
3.7865 |
b (Å) |
3.7865 |
c (Å) |
10.8060 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
154.932 |
Density (g/cm3) |
8.401 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-152.5 meV/atom |
Formation energy above hull |
77.0 meV/atom |
Compounds with the same formula: Zr2Co10C |
7 entries found |
Compounds with the same elements: Zr-Co-C |
55 entries found |
Binary compounds in Zr-Co system |
42 entries found |
Binary compounds in Zr-C system |
6 entries found |
Binary compounds in Co-C system |
2 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
9.89 μB/cell |
Averaged magnetic moment |
0.76 μB/atom |
Magnetic polarization, Js = μ0Ms |
0.74 T (= 588.9 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
0.02 MJ/m3 (= 0.02 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.21 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | C | 1b | 0.000000 | 0.000000 | 0.500000 | -0.01 | . | . |
2 | Co | 2e | 0.000000 | 0.500000 | 0.500000 | -0.12 | . | . |
3 | Co | 2e | 0.500000 | 0.000000 | 0.500000 | -0.12 | . | . |
4 | Co | 4i | 0.000000 | 0.500000 | 0.857210 | 1.40 | . | . |
5 | Co | 4i | 0.000000 | 0.500000 | 0.142790 | 1.40 | . | . |
6 | Co | 4i | 0.500000 | 0.000000 | 0.857210 | 1.40 | . | . |
7 | Co | 4i | 0.500000 | 0.000000 | 0.142790 | 1.40 | . | . |
8 | Co | 1c | 0.500000 | 0.500000 | 0.000000 | 1.92 | . | . |
9 | Co | 1a | 0.000000 | 0.000000 | 0.000000 | 1.68 | . | . |
10 | Co | 2g | 0.000000 | 0.000000 | 0.322640 | 0.69 | . | . |
11 | Co | 2g | 0.000000 | 0.000000 | 0.677360 | 0.69 | . | . |
12 | Zr | 2h | 0.500000 | 0.500000 | 0.316070 | -0.14 | . | . |
13 | Zr | 2h | 0.500000 | 0.500000 | 0.683930 | -0.14 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | C | 1b | 2 | Co | 2e | 1.89 | . |
1 | C | 1b | 3 | Co | 2e | 1.89 | . |
1 | C | 1b | 4 | Co | 4i | 4.30 | . |
1 | C | 1b | 5 | Co | 4i | 4.30 | . |
1 | C | 1b | 6 | Co | 4i | 4.30 | . |
1 | C | 1b | 7 | Co | 4i | 4.30 | . |
1 | C | 1b | 8 | Co | 1c | 6.03 | . |
1 | C | 1b | 9 | Co | 1a | 5.40 | . |
1 | C | 1b | 10 | Co | 2g | 1.92 | . |
1 | C | 1b | 11 | Co | 2g | 1.92 | . |
1 | C | 1b | 12 | Zr | 2h | 3.33 | . |
1 | C | 1b | 13 | Zr | 2h | 3.33 | . |
2 | Co | 2e | 3 | Co | 2e | 2.68 | . |
2 | Co | 2e | 4 | Co | 4i | 3.86 | . |
2 | Co | 2e | 5 | Co | 4i | 3.86 | . |
2 | Co | 2e | 6 | Co | 4i | 4.70 | . |
2 | Co | 2e | 7 | Co | 4i | 4.70 | . |
2 | Co | 2e | 8 | Co | 1c | 5.73 | . |
2 | Co | 2e | 9 | Co | 1a | 5.73 | . |
2 | Co | 2e | 10 | Co | 2g | 2.69 | . |
2 | Co | 2e | 11 | Co | 2g | 2.69 | . |
2 | Co | 2e | 12 | Zr | 2h | 2.74 | . |
2 | Co | 2e | 13 | Zr | 2h | 2.74 | . |
3 | Co | 2e | 4 | Co | 4i | 4.70 | . |
3 | Co | 2e | 5 | Co | 4i | 4.70 | . |
3 | Co | 2e | 6 | Co | 4i | 3.86 | . |
3 | Co | 2e | 7 | Co | 4i | 3.86 | . |
3 | Co | 2e | 8 | Co | 1c | 5.73 | . |
3 | Co | 2e | 9 | Co | 1a | 5.73 | . |
3 | Co | 2e | 10 | Co | 2g | 2.69 | . |
3 | Co | 2e | 11 | Co | 2g | 2.69 | . |
3 | Co | 2e | 12 | Zr | 2h | 2.74 | . |
3 | Co | 2e | 13 | Zr | 2h | 2.74 | . |
4 | Co | 4i | 5 | Co | 4i | 3.09 | . |
4 | Co | 4i | 6 | Co | 4i | 2.68 | . |
4 | Co | 4i | 7 | Co | 4i | 4.09 | . |
4 | Co | 4i | 8 | Co | 1c | 2.44 | . |
4 | Co | 4i | 9 | Co | 1a | 2.44 | . |
4 | Co | 4i | 10 | Co | 2g | 5.37 | . |
4 | Co | 4i | 11 | Co | 2g | 2.71 | . |
4 | Co | 4i | 12 | Zr | 2h | 5.31 | . |
4 | Co | 4i | 13 | Zr | 2h | 2.66 | . |
5 | Co | 4i | 6 | Co | 4i | 4.09 | . |
5 | Co | 4i | 7 | Co | 4i | 2.68 | . |
5 | Co | 4i | 8 | Co | 1c | 2.44 | . |
5 | Co | 4i | 9 | Co | 1a | 2.44 | . |
5 | Co | 4i | 10 | Co | 2g | 2.71 | . |
5 | Co | 4i | 11 | Co | 2g | 5.37 | . |
5 | Co | 4i | 12 | Zr | 2h | 2.66 | . |
5 | Co | 4i | 13 | Zr | 2h | 5.31 | . |
6 | Co | 4i | 7 | Co | 4i | 3.09 | . |
6 | Co | 4i | 8 | Co | 1c | 2.44 | . |
6 | Co | 4i | 9 | Co | 1a | 2.44 | . |
6 | Co | 4i | 10 | Co | 2g | 5.37 | . |
6 | Co | 4i | 11 | Co | 2g | 2.71 | . |
6 | Co | 4i | 12 | Zr | 2h | 5.31 | . |
6 | Co | 4i | 13 | Zr | 2h | 2.66 | . |
7 | Co | 4i | 8 | Co | 1c | 2.44 | . |
7 | Co | 4i | 9 | Co | 1a | 2.44 | . |
7 | Co | 4i | 10 | Co | 2g | 2.71 | . |
7 | Co | 4i | 11 | Co | 2g | 5.37 | . |
7 | Co | 4i | 12 | Zr | 2h | 2.66 | . |
7 | Co | 4i | 13 | Zr | 2h | 5.31 | . |
8 | Co | 1c | 9 | Co | 1a | 2.68 | . |
8 | Co | 1c | 10 | Co | 2g | 4.40 | . |
8 | Co | 1c | 11 | Co | 2g | 4.40 | . |
8 | Co | 1c | 12 | Zr | 2h | 3.42 | . |
8 | Co | 1c | 13 | Zr | 2h | 3.42 | . |
9 | Co | 1a | 10 | Co | 2g | 3.49 | . |
9 | Co | 1a | 11 | Co | 2g | 3.49 | . |
9 | Co | 1a | 12 | Zr | 2h | 4.34 | . |
9 | Co | 1a | 13 | Zr | 2h | 4.34 | . |
10 | Co | 2g | 11 | Co | 2g | 3.83 | . |
10 | Co | 2g | 12 | Zr | 2h | 2.68 | . |
10 | Co | 2g | 13 | Zr | 2h | 4.73 | . |
11 | Co | 2g | 12 | Zr | 2h | 4.73 | . |
11 | Co | 2g | 13 | Zr | 2h | 2.68 | . |
12 | Zr | 2h | 13 | Zr | 2h | 3.98 | . |
DFT calculations |
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LMTO-GF calculations |
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References |
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