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Al2Bi2Ru

Alexandria ALEX

Alex-ID: agm002954637 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Al2Bi2Ru
Alex-ID
agm002954637
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
220.04
ų
Cell a
6.6724
Å
Cell b
6.6724
Å
Cell c
4.9423
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Bi2Ru
Ru
2.00 · 20.0%
Bi
4.00 · 40.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.6715
eV/atom
Formation energy
0.2408
eV/atom
Corrected total energy
-46.6498
eV
Raw total energy
-46.6498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1738
eV
DOS at Fermi level
2.7296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Al2Ru Bi

Computed at

2016-12-05 05:05:23

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: agm002954637).

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 agm002954637
data_agm002954637
_cell_length_a     6.67242
_cell_length_b     6.67242
_cell_length_c     4.94231
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.03744
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.17461 0.67461 0.50000 1.00000
  Bi2 Bi 0.67461 0.82539 0.50000 1.00000
  Bi3 Bi 0.82539 0.32539 0.50000 1.00000
  Bi4 Bi 0.32539 0.17461 0.50000 1.00000
  Al1 Al 0.35061 0.85061 0.00000 1.00000
  Al2 Al 0.85061 0.64939 0.00000 1.00000
  Al3 Al 0.64939 0.14939 0.00000 1.00000
  Al4 Al 0.14939 0.35061 0.00000 1.00000
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