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Be3Al2

Alexandria ALEX

Alex-ID: agm005506547 · Space group: Fdd2 (#43)

Basic Information

Formula
Be3Al2
Alex-ID
agm005506547
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
115.75
ų
Cell a
7.8739
Å
Cell b
7.2556
Å
Cell c
4.3806
Å
α angle
81.10
°
β angle
65.56
°
γ angle
33.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Al2
Be
6.00 · 60.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
0.1261
eV/atom
Corrected total energy
-36.0786
eV
Raw total energy
-36.0786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
2.1727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Al Be

Computed at

2023-03-19 16:47:28.642631

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: agm005506547).

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 agm005506547
data_agm005506547
_cell_length_a     7.87395
_cell_length_b     7.25564
_cell_length_c     4.38063
_cell_angle_alpha  81.09957
_cell_angle_beta   65.55771
_cell_angle_gamma  33.34272
_cell_volume       115.75361
_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 0.44355 0.29893 0.40202 1.00000
  Be2 Be 0.85549 0.40202 0.29893 1.00000
  Be3 Be 0.95107 0.80645 0.39451 1.00000
  Be4 Be 0.84798 0.39451 0.80645 1.00000
  Be5 Be 0.90944 0.09056 0.09056 1.00000
  Be6 Be 0.15944 0.34056 0.34056 1.00000
  Al1 Al 0.51988 0.38896 0.81953 1.00000
  Al2 Al 0.27163 0.81953 0.38896 1.00000
  Al3 Al 0.86104 0.73012 0.97837 1.00000
  Al4 Al 0.43047 0.97837 0.73012 1.00000
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