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TiH6Ru5

Alexandria ALEX

Alex-ID: agm007338845 · Space group: C2/m (#12)

Basic Information

Formula
TiH6Ru5
Alex-ID
agm007338845
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.05
ų
Cell a
4.8813
Å
Cell b
4.8813
Å
Cell c
5.6417
Å
α angle
69.85
°
β angle
110.15
°
γ angle
124.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH6Ru5
Ti
1.00 · 8.3%
H
6.00 · 50.0%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1651
eV/atom
Formation energy
-0.0343
eV/atom
Corrected total energy
-74.1242
eV
Raw total energy
-74.1242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
4.4786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

H8Ru3 TiH4Ru3 Ru

Computed at

2025-05-27 20:37:37

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: agm007338845).

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 agm007338845
data_agm007338845
_cell_length_a     4.88134
_cell_length_b     4.88134
_cell_length_c     5.64170
_cell_angle_alpha  69.85181
_cell_angle_beta   110.14819
_cell_angle_gamma  124.50320
_cell_volume       102.04591
_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 0.50000 1.00000
  H1 H 0.56283 0.43717 0.74660 1.00000
  H2 H 0.86199 0.63783 0.27567 1.00000
  H3 H 0.36217 0.13801 0.27567 1.00000
  H4 H 0.63783 0.86199 0.72433 1.00000
  H5 H 0.13801 0.36217 0.72433 1.00000
  H6 H 0.43717 0.56283 0.25340 1.00000
  Ru1 Ru 0.70944 0.29056 0.09316 1.00000
  Ru2 Ru 0.30405 0.69595 0.40906 1.00000
  Ru3 Ru 0.00000 0.00000 0.00000 1.00000
  Ru4 Ru 0.69595 0.30405 0.59094 1.00000
  Ru5 Ru 0.29056 0.70944 0.90684 1.00000
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