Crystal system |
tetragonal |
Space group number |
99 |
Hermann-Mauguin |
P4mm |
Hall |
P 4 -2 |
Point group |
4mm |
Normalized formula |
Fe4Co2N |
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 |
11 |
Structure search |
AGA search |
a (Å) |
3.7475 |
b (Å) |
3.7475 |
c (Å) |
10.6710 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
149.861 |
Density (g/cm3) |
7.873 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-15.3 meV/atom |
Formation energy above hull |
69.9 meV/atom |
Compounds with the same formula: Fe4Co2N |
10 entries found |
Compounds with the same elements: Fe-Co-N |
272 entries found |
Binary compounds in Fe-Co system |
11 entries found |
Binary compounds in Fe-N system |
38 entries found |
Binary compounds in Co-N system |
183 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
24.12 μB/cell |
Averaged magnetic moment |
1.72 μB/atom |
Magnetic polarization, Js = μ0Ms |
1.88 T (= 1496.1 emu/cm3) |
LMTO-GF calculations (details) | |
---|---|
Curie temperature, TC |
|
DFT calculations (details) | |
---|---|
Magnetic anisotropy constant, Ka-c |
1.04 MJ/m3 (= 0.97 meV/cell) |
Magnetic easy axis |
c |
Magnetic hardness parameter, κ |
0.61 |
index | species | w | x | y | z | m (μB) | Esoc100 (meV) | Esoc001 (meV) |
---|---|---|---|---|---|---|---|---|
1 | N | 1a | 0.000000 | 0.000000 | 0.000000 | 0.00 | . | . |
2 | N | 1a | 0.000000 | 0.000000 | 0.648600 | 0.01 | . | . |
3 | Co | 1a | 0.000000 | 0.000000 | 0.474150 | 1.27 | . | . |
4 | Co | 2c | 0.500000 | 0.000000 | 0.326390 | 1.62 | . | . |
5 | Co | 2c | 0.000000 | 0.500000 | 0.326390 | 1.62 | . | . |
6 | Co | 1a | 0.000000 | 0.000000 | 0.824760 | 1.06 | . | . |
7 | Fe | 2c | 0.500000 | 0.000000 | 0.996220 | 1.82 | . | . |
8 | Fe | 2c | 0.000000 | 0.500000 | 0.996220 | 1.82 | . | . |
9 | Fe | 2c | 0.500000 | 0.000000 | 0.651630 | 1.80 | . | . |
10 | Fe | 2c | 0.000000 | 0.500000 | 0.651630 | 1.80 | . | . |
11 | Fe | 1a | 0.000000 | 0.000000 | 0.178180 | 2.10 | . | . |
12 | Fe | 1b | 0.500000 | 0.500000 | 0.825390 | 2.71 | . | . |
13 | Fe | 1b | 0.500000 | 0.500000 | 0.170760 | 2.58 | . | . |
14 | Fe | 1b | 0.500000 | 0.500000 | 0.476010 | 2.58 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | N | 1a | 2 | N | 1a | 3.75 | . |
1 | N | 1a | 3 | Co | 1a | 5.06 | . |
1 | N | 1a | 4 | Co | 2c | 3.95 | . |
1 | N | 1a | 5 | Co | 2c | 3.95 | . |
1 | N | 1a | 6 | Co | 1a | 1.87 | . |
1 | N | 1a | 7 | Fe | 2c | 1.87 | . |
1 | N | 1a | 8 | Fe | 2c | 1.87 | . |
1 | N | 1a | 9 | Fe | 2c | 4.16 | . |
1 | N | 1a | 10 | Fe | 2c | 4.16 | . |
1 | N | 1a | 11 | Fe | 1a | 1.90 | . |
1 | N | 1a | 12 | Fe | 1b | 3.24 | . |
1 | N | 1a | 13 | Fe | 1b | 3.22 | . |
1 | N | 1a | 14 | Fe | 1b | 5.73 | . |
2 | N | 1a | 3 | Co | 1a | 1.86 | . |
2 | N | 1a | 4 | Co | 2c | 3.92 | . |
2 | N | 1a | 5 | Co | 2c | 3.92 | . |
2 | N | 1a | 6 | Co | 1a | 1.88 | . |
2 | N | 1a | 7 | Fe | 2c | 4.16 | . |
2 | N | 1a | 8 | Fe | 2c | 4.16 | . |
2 | N | 1a | 9 | Fe | 2c | 1.87 | . |
2 | N | 1a | 10 | Fe | 2c | 1.87 | . |
2 | N | 1a | 11 | Fe | 1a | 5.02 | . |
2 | N | 1a | 12 | Fe | 1b | 3.25 | . |
2 | N | 1a | 13 | Fe | 1b | 5.75 | . |
2 | N | 1a | 14 | Fe | 1b | 3.23 | . |
3 | Co | 1a | 4 | Co | 2c | 2.45 | . |
3 | Co | 1a | 5 | Co | 2c | 2.45 | . |
3 | Co | 1a | 6 | Co | 1a | 3.74 | . |
3 | Co | 1a | 7 | Fe | 2c | 5.43 | . |
3 | Co | 1a | 8 | Fe | 2c | 5.43 | . |
3 | Co | 1a | 9 | Fe | 2c | 2.66 | . |
3 | Co | 1a | 10 | Fe | 2c | 2.66 | . |
3 | Co | 1a | 11 | Fe | 1a | 3.16 | . |
3 | Co | 1a | 12 | Fe | 1b | 4.59 | . |
3 | Co | 1a | 13 | Fe | 1b | 4.18 | . |
3 | Co | 1a | 14 | Fe | 1b | 2.65 | . |
4 | Co | 2c | 5 | Co | 2c | 2.65 | . |
4 | Co | 2c | 6 | Co | 1a | 5.64 | . |
4 | Co | 2c | 7 | Fe | 2c | 3.52 | . |
4 | Co | 2c | 8 | Fe | 2c | 4.41 | . |
4 | Co | 2c | 9 | Fe | 2c | 3.47 | . |
4 | Co | 2c | 10 | Fe | 2c | 4.37 | . |
4 | Co | 2c | 11 | Fe | 1a | 2.45 | . |
4 | Co | 2c | 12 | Fe | 1b | 5.64 | . |
4 | Co | 2c | 13 | Fe | 1b | 2.50 | . |
4 | Co | 2c | 14 | Fe | 1b | 2.46 | . |
5 | Co | 2c | 6 | Co | 1a | 5.64 | . |
5 | Co | 2c | 7 | Fe | 2c | 4.41 | . |
5 | Co | 2c | 8 | Fe | 2c | 3.52 | . |
5 | Co | 2c | 9 | Fe | 2c | 4.37 | . |
5 | Co | 2c | 10 | Fe | 2c | 3.47 | . |
5 | Co | 2c | 11 | Fe | 1a | 2.45 | . |
5 | Co | 2c | 12 | Fe | 1b | 5.64 | . |
5 | Co | 2c | 13 | Fe | 1b | 2.50 | . |
5 | Co | 2c | 14 | Fe | 1b | 2.46 | . |
6 | Co | 1a | 7 | Fe | 2c | 2.62 | . |
6 | Co | 1a | 8 | Fe | 2c | 2.62 | . |
6 | Co | 1a | 9 | Fe | 2c | 2.63 | . |
6 | Co | 1a | 10 | Fe | 2c | 2.63 | . |
6 | Co | 1a | 11 | Fe | 1a | 3.77 | . |
6 | Co | 1a | 12 | Fe | 1b | 2.65 | . |
6 | Co | 1a | 13 | Fe | 1b | 4.54 | . |
6 | Co | 1a | 14 | Fe | 1b | 4.57 | . |
7 | Fe | 2c | 8 | Fe | 2c | 2.65 | . |
7 | Fe | 2c | 9 | Fe | 2c | 3.68 | . |
7 | Fe | 2c | 10 | Fe | 2c | 4.53 | . |
7 | Fe | 2c | 11 | Fe | 1a | 2.70 | . |
7 | Fe | 2c | 12 | Fe | 1b | 2.61 | . |
7 | Fe | 2c | 13 | Fe | 1b | 2.64 | . |
7 | Fe | 2c | 14 | Fe | 1b | 5.45 | . |
8 | Fe | 2c | 9 | Fe | 2c | 4.53 | . |
8 | Fe | 2c | 10 | Fe | 2c | 3.68 | . |
8 | Fe | 2c | 11 | Fe | 1a | 2.70 | . |
8 | Fe | 2c | 12 | Fe | 1b | 2.61 | . |
8 | Fe | 2c | 13 | Fe | 1b | 2.64 | . |
8 | Fe | 2c | 14 | Fe | 1b | 5.45 | . |
9 | Fe | 2c | 10 | Fe | 2c | 2.65 | . |
9 | Fe | 2c | 11 | Fe | 1a | 5.39 | . |
9 | Fe | 2c | 12 | Fe | 1b | 2.64 | . |
9 | Fe | 2c | 13 | Fe | 1b | 5.46 | . |
9 | Fe | 2c | 14 | Fe | 1b | 2.65 | . |
10 | Fe | 2c | 11 | Fe | 1a | 5.39 | . |
10 | Fe | 2c | 12 | Fe | 1b | 2.64 | . |
10 | Fe | 2c | 13 | Fe | 1b | 5.46 | . |
10 | Fe | 2c | 14 | Fe | 1b | 2.65 | . |
11 | Fe | 1a | 12 | Fe | 1b | 4.60 | . |
11 | Fe | 1a | 13 | Fe | 1b | 2.65 | . |
11 | Fe | 1a | 14 | Fe | 1b | 4.14 | . |
12 | Fe | 1b | 13 | Fe | 1b | 3.69 | . |
12 | Fe | 1b | 14 | Fe | 1b | 3.73 | . |
13 | Fe | 1b | 14 | Fe | 1b | 3.26 | . |
DFT calculations |
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LMTO-GF calculations |
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References |
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