Navigation

HEAS Data Platform · Materials Science Database

Ti6Ru2Rh

Alexandria ALEX

Alex-ID: agm017666338 · Space group: Fmmm (#69)

Basic Information

Formula
Ti6Ru2Rh
Alex-ID
agm017666338
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
138.05
ų
Cell a
8.1446
Å
Cell b
6.9015
Å
Cell c
5.3085
Å
α angle
82.57
°
β angle
57.17
°
γ angle
40.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Ru2Rh
Ti
6.00 · 66.7%
Ru
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.5576
eV/atom
Corrected total energy
-78.2909
eV
Raw total energy
-78.2909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9297
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_299_spg2

Decomposition

Ti5Ru2 Ti12RuRh5 Ti3Ru2

Computed at

2025-02-06 18:08:01

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: agm017666338).

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 agm017666338
data_agm017666338
_cell_length_a     8.14455
_cell_length_b     6.90150
_cell_length_c     5.30849
_cell_angle_alpha  82.56865
_cell_angle_beta   57.16744
_cell_angle_gamma  40.26392
_cell_volume       138.04892
_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 0.00959 0.32626 0.67374 1.00000
  Ti2 Ti 0.67374 0.99041 0.00959 1.00000
  Ti3 Ti 0.32626 0.00959 0.99041 1.00000
  Ti4 Ti 0.65960 0.34040 0.65960 1.00000
  Ti5 Ti 0.34040 0.65960 0.34040 1.00000
  Ti6 Ti 0.99041 0.67374 0.32626 1.00000
  Ru1 Ru 0.66581 0.66581 0.33419 1.00000
  Ru2 Ru 0.33419 0.33419 0.66581 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link