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Be5Al4

Alexandria ALEX

Alex-ID: agm005524166 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Be5Al4
Alex-ID
agm005524166
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
220.36
ų
Cell a
7.1505
Å
Cell b
7.1505
Å
Cell c
4.9764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5Al4
Be
10.00 · 55.6%
Al
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3835
eV/atom
Formation energy
0.3835
eV/atom
Corrected total energy
-60.3235
eV
Raw total energy
-60.3235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

Al Be

Computed at

2023-08-02 08:03:17

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: agm005524166).

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 agm005524166
data_agm005524166
_cell_length_a     7.15054
_cell_length_b     7.15054
_cell_length_c     4.97645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.35719
_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 0.68129 0.25000 1.00000
  Be2 Be 0.31871 0.31871 0.25000 1.00000
  Be3 Be 0.68129 0.00000 0.25000 1.00000
  Be4 Be 0.00000 0.31871 0.75000 1.00000
  Be5 Be 0.68129 0.68129 0.75000 1.00000
  Be6 Be 0.31871 0.00000 0.75000 1.00000
  Be7 Be 0.66667 0.33333 0.00000 1.00000
  Be8 Be 0.33333 0.66667 0.50000 1.00000
  Be9 Be 0.33333 0.66667 0.00000 1.00000
  Be10 Be 0.66667 0.33333 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.35474 0.25000 1.00000
  Al4 Al 0.64526 0.64526 0.25000 1.00000
  Al5 Al 0.35474 0.00000 0.25000 1.00000
  Al6 Al 0.00000 0.64526 0.75000 1.00000
  Al7 Al 0.35474 0.35474 0.75000 1.00000
  Al8 Al 0.64526 0.00000 0.75000 1.00000
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