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BeAl5Rh6

Alexandria ALEX

Alex-ID: agm066036772 · Space group: Immm (#71)

Basic Information

Formula
BeAl5Rh6
Alex-ID
agm066036772
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.26
ų
Cell a
7.2727
Å
Cell b
7.2727
Å
Cell c
7.2727
Å
α angle
146.40
°
β angle
131.79
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAl5Rh6
Be
1.00 · 8.3%
Al
5.00 · 41.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0371
eV/atom
Corrected total energy
-79.0081
eV
Raw total energy
-79.0081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

BeAl5Rh6

Computed at

2024-09-13 11:03:03.172269

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: agm066036772).

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 agm066036772
data_agm066036772
_cell_length_a     7.27269
_cell_length_b     7.27269
_cell_length_c     7.27269
_cell_angle_alpha  146.39974
_cell_angle_beta   131.79179
_cell_angle_gamma  60.04336
_cell_volume       157.25753
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.66646 0.16646 0.50000 1.00000
  Al2 Al 0.83434 0.83434 0.00000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Al4 Al 0.16566 0.16566 0.00000 1.00000
  Al5 Al 0.33354 0.83354 0.50000 1.00000
  Rh1 Rh 0.58222 0.33524 0.24698 1.00000
  Rh2 Rh 0.08825 0.33524 0.75302 1.00000
  Rh3 Rh 0.74439 0.00000 0.74439 1.00000
  Rh4 Rh 0.25561 0.00000 0.25561 1.00000
  Rh5 Rh 0.91175 0.66476 0.24698 1.00000
  Rh6 Rh 0.41778 0.66476 0.75302 1.00000
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