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Be2Al

Alexandria ALEX

Alex-ID: agm005484782 · Space group: C2/m (#12)

Basic Information

Formula
Be2Al
Alex-ID
agm005484782
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
66.38
ų
Cell a
4.6681
Å
Cell b
4.6681
Å
Cell c
6.2653
Å
α angle
69.42
°
β angle
69.42
°
γ angle
31.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Al
Be
4.00 · 66.7%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2256
eV/atom
Formation energy
0.2256
eV/atom
Corrected total energy
-21.0425
eV
Raw total energy
-21.0425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0850
eV
DOS at Fermi level
1.4677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Al Be

Computed at

2023-03-18 06:51:16.744429

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: agm005484782).

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 agm005484782
data_agm005484782
_cell_length_a     4.66814
_cell_length_b     4.66814
_cell_length_c     6.26527
_cell_angle_alpha  69.41623
_cell_angle_beta   69.41623
_cell_angle_gamma  31.48587
_cell_volume       66.38045
_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 0.85740 0.85740 0.51963 1.00000
  Be2 Be 0.54195 0.54195 0.25743 1.00000
  Be3 Be 0.45805 0.45805 0.74257 1.00000
  Be4 Be 0.14260 0.14260 0.48037 1.00000
  Al1 Al 0.16326 0.16326 0.87506 1.00000
  Al2 Al 0.83674 0.83674 0.12494 1.00000
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