Navigation

HEAS Data Platform · Materials Science Database

TiH8Ru

Alexandria ALEX

Alex-ID: agm081453085 · Space group: P1 (#1)

Basic Information

Formula
TiH8Ru
Alex-ID
agm081453085
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
63.18
ų
Cell a
3.8691
Å
Cell b
4.1797
Å
Cell c
4.8402
Å
α angle
115.07
°
β angle
112.67
°
γ angle
93.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH8Ru
Ti
1.00 · 10.0%
H
8.00 · 80.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
-0.0289
eV/atom
Corrected total energy
-43.3779
eV
Raw total energy
-43.3779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2057
eV
DOS at Fermi level
1.2706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_201_spg42

Decomposition

TiH2 TiH4Ru3 H2

Computed at

2025-05-27 08:50:32

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: agm081453085).

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 agm081453085
data_agm081453085
_cell_length_a     3.86911
_cell_length_b     4.17966
_cell_length_c     4.84020
_cell_angle_alpha  115.06809
_cell_angle_beta   112.67142
_cell_angle_gamma  93.08778
_cell_volume       63.17508
_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 0.10795 0.01086 0.86083 1.00000
  H1 H 0.96943 0.19466 0.22082 1.00000
  H2 H 0.69646 0.81343 0.92062 1.00000
  H3 H 0.11183 0.63555 0.45367 1.00000
  H4 H 0.22866 0.53333 0.87882 1.00000
  H5 H 0.52859 0.08529 0.29469 1.00000
  H6 H 0.65621 0.62219 0.46886 1.00000
  H7 H 0.10995 0.98514 0.45941 1.00000
  H8 H 0.68374 0.23522 0.85998 1.00000
  Ru1 Ru 0.40719 0.38433 0.58231 1.00000
Get direct link