Crystal system |
orthorhombic |
Space group number |
36 |
Hermann-Mauguin |
Cmc2_1 |
Hall |
C 2c -2 |
Point group |
mm2 |
Normalized formula |
AlFe2N3 |
The number of formula units per unit cell |
4 |
The total number of atoms per unit cell |
24 |
The number of inequivalent sites per unit cell |
4 |
Structure search |
MP |
a (Å) |
9.2997 |
b (Å) |
5.2266 |
c (Å) |
4.9648 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
241.318 |
Density (g/cm3) |
4.973 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-264.8 meV/atom |
Formation energy above hull |
|
Compounds with the same formula: AlFe2N3 |
1 entry found |
Compounds with the same elements: Al-Fe-N |
6 entries found |
Binary compounds in Al-Fe system |
10 entries found |
Binary compounds in Al-N system |
No entries found |
Binary compounds in Fe-N system |
38 entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
0.01 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 | Al | 4a | 0.667834 | 0.000000 | 0.000074 | -0.00 | . | . |
2 | Al | 4a | 0.332166 | 0.000000 | 0.500074 | -0.00 | . | . |
3 | Al | 4a | 0.167834 | 0.500000 | 0.000074 | 0.00 | . | . |
4 | Al | 4a | 0.832166 | 0.500000 | 0.500074 | 0.00 | . | . |
5 | Fe | 8b | 0.669027 | 0.675715 | 0.988654 | 0.01 | . | . |
6 | Fe | 8b | 0.169027 | 0.824285 | 0.988654 | -0.00 | . | . |
7 | Fe | 8b | 0.830973 | 0.824285 | 0.488654 | -0.01 | . | . |
8 | Fe | 8b | 0.330973 | 0.675715 | 0.488654 | 0.00 | . | . |
9 | Fe | 8b | 0.169027 | 0.175715 | 0.988654 | -0.00 | . | . |
10 | Fe | 8b | 0.669027 | 0.324285 | 0.988654 | 0.01 | . | . |
11 | Fe | 8b | 0.330973 | 0.324285 | 0.488654 | 0.00 | . | . |
12 | Fe | 8b | 0.830973 | 0.175715 | 0.488654 | -0.01 | . | . |
13 | N | 8b | 0.661836 | 0.663633 | 0.357807 | 0.00 | . | . |
14 | N | 8b | 0.161836 | 0.836367 | 0.357807 | 0.00 | . | . |
15 | N | 8b | 0.838164 | 0.836367 | 0.857807 | -0.00 | . | . |
16 | N | 8b | 0.338164 | 0.663633 | 0.857807 | -0.00 | . | . |
17 | N | 8b | 0.672577 | 0.000000 | 0.379002 | -0.00 | . | . |
18 | N | 8b | 0.327423 | 0.000000 | 0.879002 | 0.00 | . | . |
19 | N | 8b | 0.161836 | 0.163633 | 0.357807 | 0.00 | . | . |
20 | N | 8b | 0.661836 | 0.336367 | 0.357807 | 0.00 | . | . |
21 | N | 4a | 0.338164 | 0.336367 | 0.857807 | -0.00 | . | . |
22 | N | 4a | 0.838164 | 0.163633 | 0.857807 | -0.00 | . | . |
23 | N | 4a | 0.172577 | 0.500000 | 0.379002 | 0.00 | . | . |
24 | N | 4a | 0.827423 | 0.500000 | 0.879002 | 0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Al | 4a | 2 | Al | 4a | 3.99 | . |
1 | Al | 4a | 3 | Al | 4a | 5.33 | . |
1 | Al | 4a | 4 | Al | 4a | 3.91 | . |
1 | Al | 4a | 5 | Fe | 8b | 1.70 | . |
1 | Al | 4a | 6 | Fe | 8b | 4.73 | . |
1 | Al | 4a | 7 | Fe | 8b | 3.00 | . |
1 | Al | 4a | 8 | Fe | 8b | 4.31 | . |
1 | Al | 4a | 9 | Fe | 8b | 4.73 | . |
1 | Al | 4a | 10 | Fe | 8b | 1.70 | . |
1 | Al | 4a | 11 | Fe | 8b | 4.31 | . |
1 | Al | 4a | 12 | Fe | 8b | 3.00 | . |
1 | Al | 4a | 13 | N | 8b | 2.50 | . |
1 | Al | 4a | 14 | N | 8b | 5.00 | . |
1 | Al | 4a | 15 | N | 8b | 1.93 | . |
1 | Al | 4a | 16 | N | 8b | 3.60 | . |
1 | Al | 4a | 17 | N | 8b | 1.88 | . |
1 | Al | 4a | 18 | N | 8b | 3.22 | . |
1 | Al | 4a | 19 | N | 8b | 5.00 | . |
1 | Al | 4a | 20 | N | 8b | 2.50 | . |
1 | Al | 4a | 21 | N | 4a | 3.60 | . |
1 | Al | 4a | 22 | N | 4a | 1.93 | . |
1 | Al | 4a | 23 | N | 4a | 5.62 | . |
1 | Al | 4a | 24 | N | 4a | 3.06 | . |
2 | Al | 4a | 3 | Al | 4a | 3.91 | . |
2 | Al | 4a | 4 | Al | 4a | 5.33 | . |
2 | Al | 4a | 5 | Fe | 8b | 4.31 | . |
2 | Al | 4a | 6 | Fe | 8b | 3.00 | . |
2 | Al | 4a | 7 | Fe | 8b | 4.73 | . |
2 | Al | 4a | 8 | Fe | 8b | 1.70 | . |
2 | Al | 4a | 9 | Fe | 8b | 3.00 | . |
2 | Al | 4a | 10 | Fe | 8b | 4.31 | . |
2 | Al | 4a | 11 | Fe | 8b | 1.70 | . |
2 | Al | 4a | 12 | Fe | 8b | 4.73 | . |
2 | Al | 4a | 13 | N | 8b | 3.60 | . |
2 | Al | 4a | 14 | N | 8b | 1.93 | . |
2 | Al | 4a | 15 | N | 8b | 5.00 | . |
2 | Al | 4a | 16 | N | 8b | 2.50 | . |
2 | Al | 4a | 17 | N | 8b | 3.22 | . |
2 | Al | 4a | 18 | N | 8b | 1.88 | . |
2 | Al | 4a | 19 | N | 8b | 1.93 | . |
2 | Al | 4a | 20 | N | 8b | 3.60 | . |
2 | Al | 4a | 21 | N | 4a | 2.50 | . |
2 | Al | 4a | 22 | N | 4a | 5.00 | . |
2 | Al | 4a | 23 | N | 4a | 3.06 | . |
2 | Al | 4a | 24 | N | 4a | 5.62 | . |
3 | Al | 4a | 4 | Al | 4a | 3.99 | . |
3 | Al | 4a | 5 | Fe | 8b | 4.73 | . |
3 | Al | 4a | 6 | Fe | 8b | 1.70 | . |
3 | Al | 4a | 7 | Fe | 8b | 4.31 | . |
3 | Al | 4a | 8 | Fe | 8b | 3.00 | . |
3 | Al | 4a | 9 | Fe | 8b | 1.70 | . |
3 | Al | 4a | 10 | Fe | 8b | 4.73 | . |
3 | Al | 4a | 11 | Fe | 8b | 3.00 | . |
3 | Al | 4a | 12 | Fe | 8b | 4.31 | . |
3 | Al | 4a | 13 | N | 8b | 5.00 | . |
3 | Al | 4a | 14 | N | 8b | 2.50 | . |
3 | Al | 4a | 15 | N | 8b | 3.60 | . |
3 | Al | 4a | 16 | N | 8b | 1.93 | . |
3 | Al | 4a | 17 | N | 8b | 5.62 | . |
3 | Al | 4a | 18 | N | 8b | 3.06 | . |
3 | Al | 4a | 19 | N | 8b | 2.50 | . |
3 | Al | 4a | 20 | N | 8b | 5.00 | . |
3 | Al | 4a | 21 | N | 4a | 1.93 | . |
3 | Al | 4a | 22 | N | 4a | 3.60 | . |
3 | Al | 4a | 23 | N | 4a | 1.88 | . |
3 | Al | 4a | 24 | N | 4a | 3.22 | . |
4 | Al | 4a | 5 | Fe | 8b | 3.00 | . |
4 | Al | 4a | 6 | Fe | 8b | 4.31 | . |
4 | Al | 4a | 7 | Fe | 8b | 1.70 | . |
4 | Al | 4a | 8 | Fe | 8b | 4.73 | . |
4 | Al | 4a | 9 | Fe | 8b | 4.31 | . |
4 | Al | 4a | 10 | Fe | 8b | 3.00 | . |
4 | Al | 4a | 11 | Fe | 8b | 4.73 | . |
4 | Al | 4a | 12 | Fe | 8b | 1.70 | . |
4 | Al | 4a | 13 | N | 8b | 1.93 | . |
4 | Al | 4a | 14 | N | 8b | 3.60 | . |
4 | Al | 4a | 15 | N | 8b | 2.50 | . |
4 | Al | 4a | 16 | N | 8b | 5.00 | . |
4 | Al | 4a | 17 | N | 8b | 3.06 | . |
4 | Al | 4a | 18 | N | 8b | 5.62 | . |
4 | Al | 4a | 19 | N | 8b | 3.60 | . |
4 | Al | 4a | 20 | N | 8b | 1.93 | . |
4 | Al | 4a | 21 | N | 4a | 5.00 | . |
4 | Al | 4a | 22 | N | 4a | 2.50 | . |
4 | Al | 4a | 23 | N | 4a | 3.22 | . |
4 | Al | 4a | 24 | N | 4a | 1.88 | . |
5 | Fe | 8b | 6 | Fe | 8b | 4.71 | . |
5 | Fe | 8b | 7 | Fe | 8b | 3.01 | . |
5 | Fe | 8b | 8 | Fe | 8b | 4.01 | . |
5 | Fe | 8b | 9 | Fe | 8b | 5.33 | . |
5 | Fe | 8b | 10 | Fe | 8b | 1.84 | . |
5 | Fe | 8b | 11 | Fe | 8b | 4.41 | . |
5 | Fe | 8b | 12 | Fe | 8b | 3.91 | . |
5 | Fe | 8b | 13 | N | 8b | 1.84 | . |
5 | Fe | 8b | 14 | N | 8b | 5.01 | . |
5 | Fe | 8b | 15 | N | 8b | 1.90 | . |
5 | Fe | 8b | 16 | N | 8b | 3.15 | . |
5 | Fe | 8b | 17 | N | 8b | 2.57 | . |
5 | Fe | 8b | 18 | N | 8b | 3.64 | . |
5 | Fe | 8b | 19 | N | 8b | 5.56 | . |
5 | Fe | 8b | 20 | N | 8b | 2.55 | . |
5 | Fe | 8b | 21 | N | 4a | 3.61 | . |
5 | Fe | 8b | 22 | N | 4a | 3.07 | . |
5 | Fe | 8b | 23 | N | 4a | 5.09 | . |
5 | Fe | 8b | 24 | N | 4a | 1.82 | . |
6 | Fe | 8b | 7 | Fe | 8b | 4.01 | . |
6 | Fe | 8b | 8 | Fe | 8b | 3.01 | . |
6 | Fe | 8b | 9 | Fe | 8b | 1.84 | . |
6 | Fe | 8b | 10 | Fe | 8b | 5.33 | . |
6 | Fe | 8b | 11 | Fe | 8b | 3.91 | . |
6 | Fe | 8b | 12 | Fe | 8b | 4.41 | . |
6 | Fe | 8b | 13 | N | 8b | 5.01 | . |
6 | Fe | 8b | 14 | N | 8b | 1.84 | . |
6 | Fe | 8b | 15 | N | 8b | 3.15 | . |
6 | Fe | 8b | 16 | N | 8b | 1.90 | . |
6 | Fe | 8b | 17 | N | 8b | 5.09 | . |
6 | Fe | 8b | 18 | N | 8b | 1.82 | . |
6 | Fe | 8b | 19 | N | 8b | 2.55 | . |
6 | Fe | 8b | 20 | N | 8b | 5.56 | . |
6 | Fe | 8b | 21 | N | 4a | 3.07 | . |
6 | Fe | 8b | 22 | N | 4a | 3.61 | . |
6 | Fe | 8b | 23 | N | 4a | 2.57 | . |
6 | Fe | 8b | 24 | N | 4a | 3.64 | . |
7 | Fe | 8b | 8 | Fe | 8b | 4.71 | . |
7 | Fe | 8b | 9 | Fe | 8b | 4.41 | . |
7 | Fe | 8b | 10 | Fe | 8b | 3.91 | . |
7 | Fe | 8b | 11 | Fe | 8b | 5.33 | . |
7 | Fe | 8b | 12 | Fe | 8b | 1.84 | . |
7 | Fe | 8b | 13 | N | 8b | 1.90 | . |
7 | Fe | 8b | 14 | N | 8b | 3.15 | . |
7 | Fe | 8b | 15 | N | 8b | 1.84 | . |
7 | Fe | 8b | 16 | N | 8b | 5.01 | . |
7 | Fe | 8b | 17 | N | 8b | 1.82 | . |
7 | Fe | 8b | 18 | N | 8b | 5.09 | . |
7 | Fe | 8b | 19 | N | 8b | 3.61 | . |
7 | Fe | 8b | 20 | N | 8b | 3.07 | . |
7 | Fe | 8b | 21 | N | 4a | 5.56 | . |
7 | Fe | 8b | 22 | N | 4a | 2.55 | . |
7 | Fe | 8b | 23 | N | 4a | 3.64 | . |
7 | Fe | 8b | 24 | N | 4a | 2.57 | . |
8 | Fe | 8b | 9 | Fe | 8b | 3.91 | . |
8 | Fe | 8b | 10 | Fe | 8b | 4.41 | . |
8 | Fe | 8b | 11 | Fe | 8b | 1.84 | . |
8 | Fe | 8b | 12 | Fe | 8b | 5.33 | . |
8 | Fe | 8b | 13 | N | 8b | 3.15 | . |
8 | Fe | 8b | 14 | N | 8b | 1.90 | . |
8 | Fe | 8b | 15 | N | 8b | 5.01 | . |
8 | Fe | 8b | 16 | N | 8b | 1.84 | . |
8 | Fe | 8b | 17 | N | 8b | 3.64 | . |
8 | Fe | 8b | 18 | N | 8b | 2.57 | . |
8 | Fe | 8b | 19 | N | 8b | 3.07 | . |
8 | Fe | 8b | 20 | N | 8b | 3.61 | . |
8 | Fe | 8b | 21 | N | 4a | 2.55 | . |
8 | Fe | 8b | 22 | N | 4a | 5.56 | . |
8 | Fe | 8b | 23 | N | 4a | 1.82 | . |
8 | Fe | 8b | 24 | N | 4a | 5.09 | . |
9 | Fe | 8b | 10 | Fe | 8b | 4.71 | . |
9 | Fe | 8b | 11 | Fe | 8b | 3.01 | . |
9 | Fe | 8b | 12 | Fe | 8b | 4.01 | . |
9 | Fe | 8b | 13 | N | 8b | 5.56 | . |
9 | Fe | 8b | 14 | N | 8b | 2.55 | . |
9 | Fe | 8b | 15 | N | 8b | 3.61 | . |
9 | Fe | 8b | 16 | N | 8b | 3.07 | . |
9 | Fe | 8b | 17 | N | 8b | 5.09 | . |
9 | Fe | 8b | 18 | N | 8b | 1.82 | . |
9 | Fe | 8b | 19 | N | 8b | 1.84 | . |
9 | Fe | 8b | 20 | N | 8b | 5.01 | . |
9 | Fe | 8b | 21 | N | 4a | 1.90 | . |
9 | Fe | 8b | 22 | N | 4a | 3.15 | . |
9 | Fe | 8b | 23 | N | 4a | 2.57 | . |
9 | Fe | 8b | 24 | N | 4a | 3.64 | . |
10 | Fe | 8b | 11 | Fe | 8b | 4.01 | . |
10 | Fe | 8b | 12 | Fe | 8b | 3.01 | . |
10 | Fe | 8b | 13 | N | 8b | 2.55 | . |
10 | Fe | 8b | 14 | N | 8b | 5.56 | . |
10 | Fe | 8b | 15 | N | 8b | 3.07 | . |
10 | Fe | 8b | 16 | N | 8b | 3.61 | . |
10 | Fe | 8b | 17 | N | 8b | 2.57 | . |
10 | Fe | 8b | 18 | N | 8b | 3.64 | . |
10 | Fe | 8b | 19 | N | 8b | 5.01 | . |
10 | Fe | 8b | 20 | N | 8b | 1.84 | . |
10 | Fe | 8b | 21 | N | 4a | 3.15 | . |
10 | Fe | 8b | 22 | N | 4a | 1.90 | . |
10 | Fe | 8b | 23 | N | 4a | 5.09 | . |
10 | Fe | 8b | 24 | N | 4a | 1.82 | . |
11 | Fe | 8b | 12 | Fe | 8b | 4.71 | . |
11 | Fe | 8b | 13 | N | 8b | 3.61 | . |
11 | Fe | 8b | 14 | N | 8b | 3.07 | . |
11 | Fe | 8b | 15 | N | 8b | 5.56 | . |
11 | Fe | 8b | 16 | N | 8b | 2.55 | . |
11 | Fe | 8b | 17 | N | 8b | 3.64 | . |
11 | Fe | 8b | 18 | N | 8b | 2.57 | . |
11 | Fe | 8b | 19 | N | 8b | 1.90 | . |
11 | Fe | 8b | 20 | N | 8b | 3.15 | . |
11 | Fe | 8b | 21 | N | 4a | 1.84 | . |
11 | Fe | 8b | 22 | N | 4a | 5.01 | . |
11 | Fe | 8b | 23 | N | 4a | 1.82 | . |
11 | Fe | 8b | 24 | N | 4a | 5.09 | . |
12 | Fe | 8b | 13 | N | 8b | 3.07 | . |
12 | Fe | 8b | 14 | N | 8b | 3.61 | . |
12 | Fe | 8b | 15 | N | 8b | 2.55 | . |
12 | Fe | 8b | 16 | N | 8b | 5.56 | . |
12 | Fe | 8b | 17 | N | 8b | 1.82 | . |
12 | Fe | 8b | 18 | N | 8b | 5.09 | . |
12 | Fe | 8b | 19 | N | 8b | 3.15 | . |
12 | Fe | 8b | 20 | N | 8b | 1.90 | . |
12 | Fe | 8b | 21 | N | 4a | 5.01 | . |
12 | Fe | 8b | 22 | N | 4a | 1.84 | . |
12 | Fe | 8b | 23 | N | 4a | 3.64 | . |
12 | Fe | 8b | 24 | N | 4a | 2.57 | . |
13 | N | 8b | 14 | N | 8b | 4.74 | . |
13 | N | 8b | 15 | N | 8b | 3.11 | . |
13 | N | 8b | 16 | N | 8b | 3.90 | . |
13 | N | 8b | 17 | N | 8b | 1.76 | . |
13 | N | 8b | 18 | N | 8b | 4.29 | . |
13 | N | 8b | 19 | N | 8b | 5.33 | . |
13 | N | 8b | 20 | N | 8b | 1.71 | . |
13 | N | 8b | 21 | N | 4a | 4.26 | . |
13 | N | 8b | 22 | N | 4a | 3.96 | . |
13 | N | 8b | 23 | N | 4a | 4.63 | . |
13 | N | 8b | 24 | N | 4a | 2.96 | . |
14 | N | 8b | 15 | N | 8b | 3.90 | . |
14 | N | 8b | 16 | N | 8b | 3.11 | . |
14 | N | 8b | 17 | N | 8b | 4.63 | . |
14 | N | 8b | 18 | N | 8b | 2.96 | . |
14 | N | 8b | 19 | N | 8b | 1.71 | . |
14 | N | 8b | 20 | N | 8b | 5.33 | . |
14 | N | 8b | 21 | N | 4a | 3.96 | . |
14 | N | 8b | 22 | N | 4a | 4.26 | . |
14 | N | 8b | 23 | N | 4a | 1.76 | . |
14 | N | 8b | 24 | N | 4a | 4.29 | . |
15 | N | 8b | 16 | N | 8b | 4.74 | . |
15 | N | 8b | 17 | N | 8b | 2.96 | . |
15 | N | 8b | 18 | N | 8b | 4.63 | . |
15 | N | 8b | 19 | N | 8b | 4.26 | . |
15 | N | 8b | 20 | N | 8b | 3.96 | . |
15 | N | 8b | 21 | N | 4a | 5.33 | . |
15 | N | 8b | 22 | N | 4a | 1.71 | . |
15 | N | 8b | 23 | N | 4a | 4.29 | . |
15 | N | 8b | 24 | N | 4a | 1.76 | . |
16 | N | 8b | 17 | N | 8b | 4.29 | . |
16 | N | 8b | 18 | N | 8b | 1.76 | . |
16 | N | 8b | 19 | N | 8b | 3.96 | . |
16 | N | 8b | 20 | N | 8b | 4.26 | . |
16 | N | 8b | 21 | N | 4a | 1.71 | . |
16 | N | 8b | 22 | N | 4a | 5.33 | . |
16 | N | 8b | 23 | N | 4a | 2.96 | . |
16 | N | 8b | 24 | N | 4a | 4.63 | . |
17 | N | 8b | 18 | N | 8b | 4.06 | . |
17 | N | 8b | 19 | N | 8b | 4.63 | . |
17 | N | 8b | 20 | N | 8b | 1.76 | . |
17 | N | 8b | 21 | N | 4a | 4.29 | . |
17 | N | 8b | 22 | N | 4a | 2.96 | . |
17 | N | 8b | 23 | N | 4a | 5.33 | . |
17 | N | 8b | 24 | N | 4a | 3.88 | . |
18 | N | 8b | 19 | N | 8b | 2.96 | . |
18 | N | 8b | 20 | N | 8b | 4.29 | . |
18 | N | 8b | 21 | N | 4a | 1.76 | . |
18 | N | 8b | 22 | N | 4a | 4.63 | . |
18 | N | 8b | 23 | N | 4a | 3.88 | . |
18 | N | 8b | 24 | N | 4a | 5.33 | . |
19 | N | 8b | 20 | N | 8b | 4.74 | . |
19 | N | 8b | 21 | N | 4a | 3.11 | . |
19 | N | 8b | 22 | N | 4a | 3.90 | . |
19 | N | 8b | 23 | N | 4a | 1.76 | . |
19 | N | 8b | 24 | N | 4a | 4.29 | . |
20 | N | 8b | 21 | N | 4a | 3.90 | . |
20 | N | 8b | 22 | N | 4a | 3.11 | . |
20 | N | 8b | 23 | N | 4a | 4.63 | . |
20 | N | 8b | 24 | N | 4a | 2.96 | . |
21 | N | 4a | 22 | N | 4a | 4.74 | . |
21 | N | 4a | 23 | N | 4a | 2.96 | . |
21 | N | 4a | 24 | N | 4a | 4.63 | . |
22 | N | 4a | 23 | N | 4a | 4.29 | . |
22 | N | 4a | 24 | N | 4a | 1.76 | . |
23 | N | 4a | 24 | N | 4a | 4.06 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1246890 |