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Al2Ru7

Alexandria ALEX

Alex-ID: agm007804248 · Space group: Fmmm (#69)

Basic Information

Formula
Al2Ru7
Alex-ID
agm007804248
Elements
2
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
127.73
ų
Cell a
7.9580
Å
Cell b
7.0571
Å
Cell c
4.8352
Å
α angle
81.70
°
β angle
61.34
°
γ angle
36.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ru7
Al
2.00 · 22.2%
Ru
7.00 · 77.8%

Energy & Stability

Energy above hull
0.3014
eV/atom
Formation energy
0.0117
eV/atom
Corrected total energy
-72.3167
eV
Raw total energy
-72.3167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0529
eV
DOS at Fermi level
6.6185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_133_spg162

Decomposition

AlRu Ru

Computed at

2024-03-10 00:34:10.396627

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: agm007804248).

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 agm007804248
data_agm007804248
_cell_length_a     7.95803
_cell_length_b     7.05705
_cell_length_c     4.83518
_cell_angle_alpha  81.70068
_cell_angle_beta   61.34188
_cell_angle_gamma  36.95744
_cell_volume       127.73181
_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 0.68142 0.31858 0.68142 1.00000
  Al2 Al 0.31858 0.68142 0.31858 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.66666 0.97011 0.02989 1.00000
  Ru3 Ru 0.35835 0.35835 0.64165 1.00000
  Ru4 Ru 0.97011 0.66666 0.33334 1.00000
  Ru5 Ru 0.64165 0.64165 0.35835 1.00000
  Ru6 Ru 0.33334 0.02989 0.97011 1.00000
  Ru7 Ru 0.02989 0.33334 0.66666 1.00000
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