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Be7Al3Co2

Alexandria ALEX

Alex-ID: agm101913028 · Space group: R-3m (#166)

Basic Information

Formula
Be7Al3Co2
Alex-ID
agm101913028
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
123.32
ų
Cell a
7.8308
Å
Cell b
7.8308
Å
Cell c
7.8308
Å
α angle
32.51
°
β angle
32.51
°
γ angle
32.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be7Al3Co2
Be
7.00 · 58.3%
Al
3.00 · 25.0%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2227
eV/atom
Formation energy
-0.1228
eV/atom
Corrected total energy
-53.0409
eV
Raw total energy
-53.0409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6644
Total magnetisation
1.3828
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

Al9Co2 Be4AlCo Al

Computed at

2025-05-15 15:59:40

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: agm101913028).

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 agm101913028
data_agm101913028
_cell_length_a     7.83076
_cell_length_b     7.83076
_cell_length_c     7.83076
_cell_angle_alpha  32.50780
_cell_angle_beta   32.50780
_cell_angle_gamma  32.50780
_cell_volume       123.32037
_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 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.41824 0.41824 0.91456 1.00000
  Be3 Be 0.91456 0.41824 0.41824 1.00000
  Be4 Be 0.41824 0.91456 0.41824 1.00000
  Be5 Be 0.58176 0.58176 0.08544 1.00000
  Be6 Be 0.58176 0.08544 0.58176 1.00000
  Be7 Be 0.08544 0.58176 0.58176 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.85631 0.85631 0.85631 1.00000
  Al3 Al 0.14369 0.14369 0.14369 1.00000
  Co1 Co 0.66795 0.66795 0.66795 1.00000
  Co2 Co 0.33205 0.33205 0.33205 1.00000
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