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Al6Fe5Co

Alexandria ALEX

Alex-ID: agm006116423 · Space group: Cmmm (#65)

Basic Information

Formula
Al6Fe5Co
Alex-ID
agm006116423
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
141.77
ų
Cell a
4.0608
Å
Cell b
5.7331
Å
Cell c
6.4187
Å
α angle
90.00
°
β angle
108.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6Fe5Co
Co
1.00 · 8.3%
Al
6.00 · 50.0%
Fe
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.3732
eV/atom
Corrected total energy
-76.3889
eV
Raw total energy
-76.3889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
12.4574
Total magnetisation
3.3390
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

AlFe Al4Fe3Co

Computed at

2023-08-17 05:43:27.604626

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116423).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006116423
data_agm006116423
_cell_length_a     4.06076
_cell_length_b     5.73313
_cell_length_c     6.41873
_cell_angle_alpha  90.00007
_cell_angle_beta   108.42388
_cell_angle_gamma  89.99998
_cell_volume       141.77426
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.83581 0.75135 0.67058 1.00000
  Al2 Al 0.83583 0.24865 0.67058 1.00000
  Al3 Al 0.49999 0.24948 0.00000 1.00000
  Al4 Al 0.50001 0.75052 1.00000 1.00000
  Al5 Al 0.16417 0.75135 0.32942 1.00000
  Al6 Al 0.16419 0.24865 0.32942 1.00000
  Fe1 Fe 0.66799 0.50001 0.33738 1.00000
  Fe2 Fe 0.33189 0.99999 0.66284 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.66811 0.00001 0.33716 1.00000
  Fe5 Fe 0.33201 0.49999 0.66262 1.00000
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