Navigation

HEAS Data Platform · Materials Science Database

Al2Ru13

Alexandria ALEX

Alex-ID: agm007765809 · Space group: P-1 (#2)

Basic Information

Formula
Al2Ru13
Alex-ID
agm007765809
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.09
ų
Cell a
6.0644
Å
Cell b
6.0829
Å
Cell c
6.5927
Å
α angle
68.69
°
β angle
68.78
°
γ angle
84.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ru13
Al
2.00 · 13.3%
Ru
13.00 · 86.7%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.0507
eV/atom
Corrected total energy
-128.8372
eV
Raw total energy
-128.8372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
14.1726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_309_spg2

Decomposition

AlRu Ru

Computed at

2024-03-10 01:54:47.566861

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: agm007765809).

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 agm007765809
data_agm007765809
_cell_length_a     6.06439
_cell_length_b     6.08291
_cell_length_c     6.59274
_cell_angle_alpha  68.68737
_cell_angle_beta   68.78057
_cell_angle_gamma  84.10783
_cell_volume       211.08998
_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 0.92688 0.25649 0.60830 1.00000
  Al2 Al 0.07312 0.74351 0.39170 1.00000
  Ru1 Ru 0.58702 0.60636 0.60061 1.00000
  Ru2 Ru 0.41298 0.39364 0.39939 1.00000
  Ru3 Ru 0.00000 0.00000 0.00000 1.00000
  Ru4 Ru 0.27591 0.92996 0.60281 1.00000
  Ru5 Ru 0.72409 0.07004 0.39719 1.00000
  Ru6 Ru 0.79566 0.78924 0.80779 1.00000
  Ru7 Ru 0.20434 0.21076 0.19221 1.00000
  Ru8 Ru 0.86172 0.52991 0.20007 1.00000
  Ru9 Ru 0.13828 0.47009 0.79993 1.00000
  Ru10 Ru 0.33292 0.65978 0.99529 1.00000
  Ru11 Ru 0.66708 0.34022 0.00471 1.00000
  Ru12 Ru 0.44968 0.12804 0.80721 1.00000
  Ru13 Ru 0.55032 0.87196 0.19279 1.00000
Get direct link