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TiAl2SiRu4

Alexandria ALEX

Alex-ID: agm051503370 · Space group: R-3m (#166)

Basic Information

Formula
TiAl2SiRu4
Alex-ID
agm051503370
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
108.38
ų
Cell a
7.3225
Å
Cell b
7.3225
Å
Cell c
7.3225
Å
α angle
33.82
°
β angle
33.82
°
γ angle
33.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAl2SiRu4
Ti
1.00 · 12.5%
Al
2.00 · 25.0%
Si
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.7663
eV/atom
Corrected total energy
-64.0426
eV
Raw total energy
-64.0426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0923
eV
DOS at Fermi level
4.5053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Al7SiRu8 TiAl7Ru8 TiSiRu2

Computed at

2025-02-26 15:57:09

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: agm051503370).

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 agm051503370
data_agm051503370
_cell_length_a     7.32248
_cell_length_b     7.32248
_cell_length_c     7.32248
_cell_angle_alpha  33.81895
_cell_angle_beta   33.81895
_cell_angle_gamma  33.81895
_cell_volume       108.37897
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25246 0.25246 0.25246 1.00000
  Al2 Al 0.74754 0.74754 0.74754 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.62181 0.62181 0.62181 1.00000
  Ru2 Ru 0.12806 0.12806 0.12806 1.00000
  Ru3 Ru 0.87194 0.87194 0.87194 1.00000
  Ru4 Ru 0.37819 0.37819 0.37819 1.00000
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