Al-Fe structures and energies
Click "info" for detailed information about individual structures.
See methods and
definitions for
further explanation.
|
fig# |
type |
psymbol |
dE[eV/at] |
dH[eV/at] |
drb |
dri |
nat |
nn_spec |
ch_spec |
stab |
encut |
ext |
| info | 17 | MoSi2 | tI6 | STABLE | -0.3667 | 0.01 | 0.09 | 6 | 4:2 | Al:Fe | ? | m268 | - |
| info | 12 | AlFe3 | cF16 | STABLE | -0.1978 | - | - | 16 | 4:12 | Al:Fe | LT | m268 | - |
| info | 13 | AlFe | cP2 | STABLE | -0.3462 | - | - | 2 | 1:1 | Al:Fe | LT | m268 | - |
| info | - | Fe | cI2 | STABLE | -0.0000 | - | - | 2 | 2 | Fe | LT | m268 | - |
| info | - | Al | cF4 | STABLE | -0.0000 | - | - | 4 | 4 | Al | LT | m268 | - |
| info | 8 | Al3Fe | mC102 | STABLE | -0.3467 | 0.00 | 0.39 | 51 | 39:12 | Al:Fe | HP | m268 | - |
| info | 10 | Al5Fe2 "1x1x3" | oC24/oP44 | 0.0015 | -0.3529 | - | 0.03 | 44 | 32:12 | Al:Fe | HP | n268 | - |
| info | 2 | Al6Fe | oC28 | 0.0058 | -0.2047 | 0.01 | 0.11 | 28 | 24:4 | Al:Fe | MS | m268 | - |
| info | 5 | Al2Fe "AA" | aP19 | 0.0078 | -0.3446 | - | 0.36 | 19 | 14:5 | Al:Fe | HP | n268 | - |
| info | 11 | Al9Co2 | mP22 | 0.0095 | -0.2584 | 0.01 | 0.14 | 22 | 18:4 | Al:Fe | MS | m268 | - |
| info | 9 | Al5Co2 | hP28 | 0.0217 | -0.3353 | 0.00 | 0.02 | 28 | 20:8 | Al:Fe | ? | m268 | - |
| info | 7 | Al2Fe "FA" | aP19 | 0.0227 | -0.3404 | 0.12 | 0.18 | 19 | 13:6 | Al:Fe | HP | m268 | - |
| info | 3 | *Al2Fe "FFFA" | aP19 | 0.0291 | -0.3366 | - | - | 38 | 25:13 | Al:Fe | HP | m268 | - |
| info | 6 | Al2Fe "FF" | aP19 | 0.0333 | -0.3292 | 0.00 | 0.11 | 19 | 12:7 | Al:Fe | HP | m268 | - |
| info | 1 | Al11Mn4 | aP15 | 0.0356 | -0.3175 | 0.00 | 0.08 | 15 | 11:4 | Al:Fe | ? | m268 | - |
| info | 16 | Al8Fe5 | cI52 | 0.0746 | -0.2858 | 0.00 | 0.07 | 26 | 16:10 | Al:Fe | HT | m268 | - |
| info | 4 | Al2Fe "AFA" | aP18 | 0.0944 | -0.2724 | - | 0.69 | 18 | 12:6 | Al:Fe | HP | m268 | - |
| info | 15 | AlFe2 | cF24 | 0.1311 | -0.1162 | - | - | 6 | 2:4 | Al:Fe | MS | m268 | - |
 |