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Ti5Ru3

Alexandria ALEX

Alex-ID: agm010045115 · Space group: Immm (#71)

Basic Information

Formula
Ti5Ru3
Alex-ID
agm010045115
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.07
ų
Cell a
9.2564
Å
Cell b
9.2564
Å
Cell c
9.2564
Å
α angle
160.78
°
β angle
152.34
°
γ angle
33.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Ru3
Ti
5.00 · 62.5%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.5934
eV/atom
Corrected total energy
-72.0492
eV
Raw total energy
-72.0492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
5.2438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_25_spg38

Decomposition

Ti3Ru2 Ti5Ru2

Computed at

2025-03-02 04:59:01

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: agm010045115).

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 agm010045115
data_agm010045115
_cell_length_a     9.25643
_cell_length_b     9.25643
_cell_length_c     9.25643
_cell_angle_alpha  160.78419
_cell_angle_beta   152.34034
_cell_angle_gamma  33.90062
_cell_volume       121.07092
_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 0.12161 0.12161 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.87839 0.87839 0.00000 1.00000
  Ti4 Ti 0.25878 0.75878 0.50000 1.00000
  Ti5 Ti 0.74122 0.24122 0.50000 1.00000
  Ru1 Ru 0.62206 0.62206 0.00000 1.00000
  Ru2 Ru 0.37794 0.37794 0.00000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
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