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BeAlCu

Alexandria ALEX

Alex-ID: agm005698401 · Space group: Imma (#74)

Basic Information

Formula
BeAlCu
Alex-ID
agm005698401
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
69.70
ų
Cell a
4.5977
Å
Cell b
4.5977
Å
Cell c
4.5977
Å
α angle
91.93
°
β angle
116.81
°
γ angle
121.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAlCu
Be
2.00 · 33.3%
Al
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.0988
eV/atom
Corrected total energy
-23.8560
eV
Raw total energy
-23.8560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
1.3860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Al2Cu Be2Cu

Computed at

2023-06-16 21:50:43.458755

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: agm005698401).

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 agm005698401
data_agm005698401
_cell_length_a     4.59769
_cell_length_b     4.59769
_cell_length_c     4.59769
_cell_angle_alpha  91.93102
_cell_angle_beta   116.80854
_cell_angle_gamma  121.01705
_cell_volume       69.69688
_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 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.25000 0.12078 0.87078 1.00000
  Al2 Al 0.75000 0.87922 0.12922 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
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