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AlRu2

Alexandria ALEX

Alex-ID: agm005484529 · Space group: Cm (#8)

Basic Information

Formula
AlRu2
Alex-ID
agm005484529
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
84.34
ų
Cell a
4.9831
Å
Cell b
4.9831
Å
Cell c
6.3917
Å
α angle
78.84
°
β angle
78.84
°
γ angle
32.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlRu2
Al
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1634
eV/atom
Formation energy
-0.2711
eV/atom
Corrected total energy
-46.2210
eV
Raw total energy
-46.2210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.9973
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

AlRu Ru

Computed at

2023-03-18 05:10:17.346120

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: agm005484529).

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 agm005484529
data_agm005484529
_cell_length_a     4.98306
_cell_length_b     4.98306
_cell_length_c     6.39169
_cell_angle_alpha  78.84428
_cell_angle_beta   78.84428
_cell_angle_gamma  32.85768
_cell_volume       84.33936
_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 0.00963 0.00963 0.98647 1.00000
  Al2 Al 0.31350 0.31350 0.35020 1.00000
  Ru1 Ru 0.67197 0.67197 0.67245 1.00000
  Ru2 Ru 0.59864 0.59864 0.27379 1.00000
  Ru3 Ru 0.95160 0.95160 0.60067 1.00000
  Ru4 Ru 0.28799 0.28799 0.94974 1.00000
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