Crystal system |
tetragonal |
Space group number |
122 |
Hermann-Mauguin |
I-42d |
Hall |
I -4 2bw |
Point group |
-42m |
Normalized formula |
CoGeAs2 |
The number of formula units per unit cell |
4 |
The total number of atoms per unit cell |
16 |
The number of inequivalent sites per unit cell |
3 |
Structure search |
MP |
a (Å) |
5.5353 |
b (Å) |
5.5353 |
c (Å) |
10.9805 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
336.441 |
Density (g/cm3) |
5.556 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
44.6 meV/atom |
Formation energy above hull |
|
Compounds with the same formula: CoGeAs2 |
1 entry found |
Compounds with the same elements: Co-Ge-As |
1 entry found |
Binary compounds in Co-Ge system |
27 entries found |
Binary compounds in Co-As system |
9 entries found |
Binary compounds in Ge-As system |
No entries found |
DFT calculations (details) | |
---|---|
Magnetic ordering |
Ferromagnetic |
Total magnetic moment |
0.03 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 | Co | 4b | 0.000000 | 0.000000 | 0.500000 | 0.01 | . | . |
2 | Co | 4b | 0.500000 | 0.000000 | 0.250000 | 0.01 | . | . |
3 | Co | 4b | 0.500000 | 0.500000 | 0.000000 | -0.00 | . | . |
4 | Co | 4b | 0.000000 | 0.500000 | 0.750000 | 0.01 | . | . |
5 | Ge | 4a | 0.500000 | 0.500000 | 0.500000 | 0.00 | . | . |
6 | Ge | 4a | 0.500000 | 0.000000 | 0.750000 | 0.00 | . | . |
7 | Ge | 4a | 0.000000 | 0.000000 | 0.000000 | 0.00 | . | . |
8 | Ge | 4a | 0.000000 | 0.500000 | 0.250000 | 0.00 | . | . |
9 | As | 8d | 0.790799 | 0.250000 | 0.625000 | -0.00 | . | . |
10 | As | 8d | 0.750000 | 0.790799 | 0.375000 | -0.00 | . | . |
11 | As | 8d | 0.209201 | 0.750000 | 0.625000 | -0.00 | . | . |
12 | As | 8d | 0.250000 | 0.209201 | 0.375000 | -0.00 | . | . |
13 | As | 8d | 0.290799 | 0.750000 | 0.125000 | -0.00 | . | . |
14 | As | 8d | 0.250000 | 0.290799 | 0.875000 | -0.00 | . | . |
15 | As | 8d | 0.709201 | 0.250000 | 0.125000 | -0.00 | . | . |
16 | As | 8d | 0.750000 | 0.709201 | 0.875000 | -0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Co | 4b | 2 | Co | 4b | 3.90 | . |
1 | Co | 4b | 3 | Co | 4b | 6.74 | . |
1 | Co | 4b | 4 | Co | 4b | 3.90 | . |
1 | Co | 4b | 5 | Ge | 4a | 3.91 | . |
1 | Co | 4b | 6 | Ge | 4a | 3.90 | . |
1 | Co | 4b | 7 | Ge | 4a | 5.49 | . |
1 | Co | 4b | 8 | Ge | 4a | 3.90 | . |
1 | Co | 4b | 9 | As | 8d | 2.27 | . |
1 | Co | 4b | 10 | As | 8d | 2.27 | . |
1 | Co | 4b | 11 | As | 8d | 2.27 | . |
1 | Co | 4b | 12 | As | 8d | 2.27 | . |
1 | Co | 4b | 13 | As | 8d | 4.63 | . |
1 | Co | 4b | 14 | As | 8d | 4.63 | . |
1 | Co | 4b | 15 | As | 8d | 4.63 | . |
1 | Co | 4b | 16 | As | 8d | 4.63 | . |
2 | Co | 4b | 3 | Co | 4b | 3.90 | . |
2 | Co | 4b | 4 | Co | 4b | 6.74 | . |
2 | Co | 4b | 5 | Ge | 4a | 3.90 | . |
2 | Co | 4b | 6 | Ge | 4a | 5.49 | . |
2 | Co | 4b | 7 | Ge | 4a | 3.90 | . |
2 | Co | 4b | 8 | Ge | 4a | 3.91 | . |
2 | Co | 4b | 9 | As | 8d | 4.63 | . |
2 | Co | 4b | 10 | As | 8d | 2.27 | . |
2 | Co | 4b | 11 | As | 8d | 4.63 | . |
2 | Co | 4b | 12 | As | 8d | 2.27 | . |
2 | Co | 4b | 13 | As | 8d | 2.27 | . |
2 | Co | 4b | 14 | As | 8d | 4.63 | . |
2 | Co | 4b | 15 | As | 8d | 2.27 | . |
2 | Co | 4b | 16 | As | 8d | 4.63 | . |
3 | Co | 4b | 4 | Co | 4b | 3.90 | . |
3 | Co | 4b | 5 | Ge | 4a | 5.49 | . |
3 | Co | 4b | 6 | Ge | 4a | 3.90 | . |
3 | Co | 4b | 7 | Ge | 4a | 3.91 | . |
3 | Co | 4b | 8 | Ge | 4a | 3.90 | . |
3 | Co | 4b | 9 | As | 8d | 4.63 | . |
3 | Co | 4b | 10 | As | 8d | 4.63 | . |
3 | Co | 4b | 11 | As | 8d | 4.63 | . |
3 | Co | 4b | 12 | As | 8d | 4.63 | . |
3 | Co | 4b | 13 | As | 8d | 2.27 | . |
3 | Co | 4b | 14 | As | 8d | 2.27 | . |
3 | Co | 4b | 15 | As | 8d | 2.27 | . |
3 | Co | 4b | 16 | As | 8d | 2.27 | . |
4 | Co | 4b | 5 | Ge | 4a | 3.90 | . |
4 | Co | 4b | 6 | Ge | 4a | 3.91 | . |
4 | Co | 4b | 7 | Ge | 4a | 3.90 | . |
4 | Co | 4b | 8 | Ge | 4a | 5.49 | . |
4 | Co | 4b | 9 | As | 8d | 2.27 | . |
4 | Co | 4b | 10 | As | 8d | 4.63 | . |
4 | Co | 4b | 11 | As | 8d | 2.27 | . |
4 | Co | 4b | 12 | As | 8d | 4.63 | . |
4 | Co | 4b | 13 | As | 8d | 4.63 | . |
4 | Co | 4b | 14 | As | 8d | 2.27 | . |
4 | Co | 4b | 15 | As | 8d | 4.63 | . |
4 | Co | 4b | 16 | As | 8d | 2.27 | . |
5 | Ge | 4a | 6 | Ge | 4a | 3.90 | . |
5 | Ge | 4a | 7 | Ge | 4a | 6.74 | . |
5 | Ge | 4a | 8 | Ge | 4a | 3.90 | . |
5 | Ge | 4a | 9 | As | 8d | 2.53 | . |
5 | Ge | 4a | 10 | As | 8d | 2.53 | . |
5 | Ge | 4a | 11 | As | 8d | 2.53 | . |
5 | Ge | 4a | 12 | As | 8d | 2.53 | . |
5 | Ge | 4a | 13 | As | 8d | 4.50 | . |
5 | Ge | 4a | 14 | As | 8d | 4.50 | . |
5 | Ge | 4a | 15 | As | 8d | 4.50 | . |
5 | Ge | 4a | 16 | As | 8d | 4.50 | . |
6 | Ge | 4a | 7 | Ge | 4a | 3.90 | . |
6 | Ge | 4a | 8 | Ge | 4a | 6.74 | . |
6 | Ge | 4a | 9 | As | 8d | 2.53 | . |
6 | Ge | 4a | 10 | As | 8d | 4.50 | . |
6 | Ge | 4a | 11 | As | 8d | 2.53 | . |
6 | Ge | 4a | 12 | As | 8d | 4.50 | . |
6 | Ge | 4a | 13 | As | 8d | 4.50 | . |
6 | Ge | 4a | 14 | As | 8d | 2.53 | . |
6 | Ge | 4a | 15 | As | 8d | 4.50 | . |
6 | Ge | 4a | 16 | As | 8d | 2.53 | . |
7 | Ge | 4a | 8 | Ge | 4a | 3.90 | . |
7 | Ge | 4a | 9 | As | 8d | 4.50 | . |
7 | Ge | 4a | 10 | As | 8d | 4.50 | . |
7 | Ge | 4a | 11 | As | 8d | 4.50 | . |
7 | Ge | 4a | 12 | As | 8d | 4.50 | . |
7 | Ge | 4a | 13 | As | 8d | 2.53 | . |
7 | Ge | 4a | 14 | As | 8d | 2.53 | . |
7 | Ge | 4a | 15 | As | 8d | 2.53 | . |
7 | Ge | 4a | 16 | As | 8d | 2.53 | . |
8 | Ge | 4a | 9 | As | 8d | 4.50 | . |
8 | Ge | 4a | 10 | As | 8d | 2.53 | . |
8 | Ge | 4a | 11 | As | 8d | 4.50 | . |
8 | Ge | 4a | 12 | As | 8d | 2.53 | . |
8 | Ge | 4a | 13 | As | 8d | 2.53 | . |
8 | Ge | 4a | 14 | As | 8d | 4.50 | . |
8 | Ge | 4a | 15 | As | 8d | 2.53 | . |
8 | Ge | 4a | 16 | As | 8d | 4.50 | . |
9 | As | 8d | 10 | As | 8d | 3.75 | . |
9 | As | 8d | 11 | As | 8d | 3.61 | . |
9 | As | 8d | 12 | As | 8d | 3.75 | . |
9 | As | 8d | 13 | As | 8d | 6.74 | . |
9 | As | 8d | 14 | As | 8d | 3.75 | . |
9 | As | 8d | 15 | As | 8d | 5.51 | . |
9 | As | 8d | 16 | As | 8d | 3.75 | . |
10 | As | 8d | 11 | As | 8d | 3.75 | . |
10 | As | 8d | 12 | As | 8d | 3.61 | . |
10 | As | 8d | 13 | As | 8d | 3.75 | . |
10 | As | 8d | 14 | As | 8d | 6.74 | . |
10 | As | 8d | 15 | As | 8d | 3.75 | . |
10 | As | 8d | 16 | As | 8d | 5.51 | . |
11 | As | 8d | 12 | As | 8d | 3.75 | . |
11 | As | 8d | 13 | As | 8d | 5.51 | . |
11 | As | 8d | 14 | As | 8d | 3.75 | . |
11 | As | 8d | 15 | As | 8d | 6.74 | . |
11 | As | 8d | 16 | As | 8d | 3.75 | . |
12 | As | 8d | 13 | As | 8d | 3.75 | . |
12 | As | 8d | 14 | As | 8d | 5.51 | . |
12 | As | 8d | 15 | As | 8d | 3.75 | . |
12 | As | 8d | 16 | As | 8d | 6.74 | . |
13 | As | 8d | 14 | As | 8d | 3.75 | . |
13 | As | 8d | 15 | As | 8d | 3.61 | . |
13 | As | 8d | 16 | As | 8d | 3.75 | . |
14 | As | 8d | 15 | As | 8d | 3.75 | . |
14 | As | 8d | 16 | As | 8d | 3.61 | . |
15 | As | 8d | 16 | As | 8d | 3.75 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-1147778 |