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CsBe3Al5

Alexandria ALEX

Alex-ID: agm072685136 · Space group: P6/mmm (#191)

Basic Information

Formula
CsBe3Al5
Alex-ID
agm072685136
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
192.55
ų
Cell a
4.6502
Å
Cell b
4.6502
Å
Cell c
10.2820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBe3Al5
Cs
1.00 · 11.1%
Be
3.00 · 33.3%
Al
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
0.1306
eV/atom
Corrected total energy
-29.5872
eV
Raw total energy
-29.5872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1667
eV
DOS at Fermi level
3.2973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1392_spg8

Decomposition

Cs Be Al

Computed at

2024-09-23 14:38:44.911642

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: agm072685136).

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 agm072685136
data_agm072685136
_cell_length_a     4.65015
_cell_length_b     4.65015
_cell_length_c     10.28198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       192.54935
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Be3 Be 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.66667 0.33333 0.70986 1.00000
  Al3 Al 0.33333 0.66667 0.29014 1.00000
  Al4 Al 0.33333 0.66667 0.70986 1.00000
  Al5 Al 0.66667 0.33333 0.29014 1.00000
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