Crystal system |
orthorhombic |
Space group number |
58 |
Hermann-Mauguin |
Pnnm |
Hall |
-P 2 2n |
Point group |
mmm |
Normalized formula |
FeAs2 |
The number of formula units per unit cell |
2 |
The total number of atoms per unit cell |
6 |
The number of inequivalent sites per unit cell |
2 |
Structure search |
MP |
a (Å) |
5.3137 |
b (Å) |
5.9939 |
c (Å) |
2.8889 |
α (deg.) |
90.000 |
β (deg.) |
90.000 |
γ (deg.) |
90.000 |
Volume (Å3) |
92.012 |
Density (g/cm3) |
7.424 |
DFT calculations (details) | |
---|---|
Formation energy (vs. elemental phases) |
-249.8 meV/atom |
Formation energy above hull |
0 meV, (stable) |
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 | Fe | 2a | 0.000000 | 0.000000 | 0.000000 | -0.00 | . | . |
2 | Fe | 2a | 0.500000 | 0.500000 | 0.500000 | -0.00 | . | . |
3 | As | 4g | 0.000000 | 0.179157 | 0.360740 | 0.00 | . | . |
4 | As | 4g | 0.000000 | 0.820843 | 0.639260 | 0.00 | . | . |
5 | As | 4g | 0.500000 | 0.679157 | 0.139260 | 0.00 | . | . |
6 | As | 4g | 0.500000 | 0.320843 | 0.860740 | 0.00 | . | . |
site i | site j | distance (Å) | Jij (meV) | ||||
---|---|---|---|---|---|---|---|
1 | Fe | 2a | 2 | Fe | 2a | 4.26 | . |
1 | Fe | 2a | 3 | As | 4g | 1.50 | . |
1 | Fe | 2a | 4 | As | 4g | 1.50 | . |
1 | Fe | 2a | 5 | As | 4g | 3.30 | . |
1 | Fe | 2a | 6 | As | 4g | 3.30 | . |
2 | Fe | 2a | 3 | As | 4g | 3.30 | . |
2 | Fe | 2a | 4 | As | 4g | 3.30 | . |
2 | Fe | 2a | 5 | As | 4g | 1.50 | . |
2 | Fe | 2a | 6 | As | 4g | 1.50 | . |
3 | As | 4g | 4 | As | 4g | 2.29 | . |
3 | As | 4g | 5 | As | 4g | 4.06 | . |
3 | As | 4g | 6 | As | 4g | 3.14 | . |
4 | As | 4g | 5 | As | 4g | 3.14 | . |
4 | As | 4g | 6 | As | 4g | 4.06 | . |
5 | As | 4g | 6 | As | 4g | 2.29 | . |
DFT calculations |
|
LMTO-GF calculations |
|
References |
Materials Project: mp-2008 |