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BeAl5Co6

Alexandria ALEX

Alex-ID: agm006113112 · Space group: Immm (#71)

Basic Information

Formula
BeAl5Co6
Alex-ID
agm006113112
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
133.84
ų
Cell a
3.9791
Å
Cell b
6.8970
Å
Cell c
6.8970
Å
α angle
120.02
°
β angle
106.77
°
γ angle
106.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAl5Co6
Be
1.00 · 8.3%
Co
6.00 · 50.0%
Al
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.5381
eV/atom
Corrected total energy
-71.6541
eV
Raw total energy
-71.6541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

AlCo BeCo

Computed at

2023-08-19 07:11:32.778446

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: agm006113112).

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 agm006113112
data_agm006113112
_cell_length_a     3.97914
_cell_length_b     6.89702
_cell_length_c     6.89702
_cell_angle_alpha  120.02398
_cell_angle_beta   106.76616
_cell_angle_gamma  106.76615
_cell_volume       133.83523
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.24533 0.08157 0.40907 1.00000
  Co2 Co 0.75467 0.59093 0.91843 1.00000
  Co3 Co 0.74093 0.24092 0.24092 1.00000
  Co4 Co 0.25907 0.75908 0.75908 1.00000
  Co5 Co 0.24533 0.40907 0.08157 1.00000
  Co6 Co 0.75467 0.91843 0.59093 1.00000
  Al1 Al 0.50000 0.16687 0.83313 1.00000
  Al2 Al 0.00000 0.33430 0.66570 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 1.00000 0.66570 0.33430 1.00000
  Al5 Al 0.50000 0.83313 0.16687 1.00000
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