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Al3Ru

Alexandria ALEX

Alex-ID: agm005491691 · Space group: Pm-3n (#223)

Basic Information

Formula
Al3Ru
Alex-ID
agm005491691
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
117.81
ų
Cell a
4.9022
Å
Cell b
4.9022
Å
Cell c
4.9022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Ru
Al
6.00 · 75.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.4318
eV/atom
Corrected total energy
-44.4793
eV
Raw total energy
-44.4793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Al13Ru4 Al2Ru

Computed at

2023-03-18 07:57:25.489084

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: agm005491691).

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 agm005491691
data_agm005491691
_cell_length_a     4.90223
_cell_length_b     4.90223
_cell_length_c     4.90223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.80977
_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
  Al1 Al 0.75000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.75000 0.50000 1.00000
  Al4 Al 0.00000 0.25000 0.50000 1.00000
  Al5 Al 0.50000 0.00000 0.25000 1.00000
  Al6 Al 0.50000 0.00000 0.75000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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