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Al2SiRu3

Alexandria ALEX

Alex-ID: agm033354823 · Space group: P-3m1 (#164)

Basic Information

Formula
Al2SiRu3
Alex-ID
agm033354823
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
157.89
ų
Cell a
4.2118
Å
Cell b
4.2118
Å
Cell c
10.2779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2SiRu3
Al
4.00 · 33.3%
Si
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.7049
eV/atom
Corrected total energy
-89.9419
eV
Raw total energy
-89.9419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
8.5859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4886_spg2

Decomposition

Al2SiRu3

Computed at

2024-08-25 01:45:51.535609

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: agm033354823).

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 agm033354823
data_agm033354823
_cell_length_a     4.21178
_cell_length_b     4.21178
_cell_length_c     10.27792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.89482
_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 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.33333 0.66667 0.16236 1.00000
  Al3 Al 0.66667 0.33333 0.83764 1.00000
  Al4 Al 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.33333 0.66667 0.66511 1.00000
  Si2 Si 0.66667 0.33333 0.33489 1.00000
  Ru1 Ru 0.33333 0.66667 0.41740 1.00000
  Ru2 Ru 0.66667 0.33333 0.09023 1.00000
  Ru3 Ru 0.00000 0.00000 0.74315 1.00000
  Ru4 Ru 0.00000 0.00000 0.25685 1.00000
  Ru5 Ru 0.33333 0.66667 0.90977 1.00000
  Ru6 Ru 0.66667 0.33333 0.58260 1.00000
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