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Ti2H5Ru2

Alexandria ALEX

Alex-ID: agm007306572 · Space group: Cm (#8)

Basic Information

Formula
Ti2H5Ru2
Alex-ID
agm007306572
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
142.23
ų
Cell a
5.0341
Å
Cell b
5.0352
Å
Cell c
6.5970
Å
α angle
105.30
°
β angle
105.31
°
γ angle
107.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2H5Ru2
Ti
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.3532
eV/atom
Corrected total energy
-107.4387
eV
Raw total energy
-107.4387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
8.2198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_457_spg1

Decomposition

TiH2 TiH4Ru3 TiRu

Computed at

2025-05-27 00:27:08

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: agm007306572).

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 agm007306572
data_agm007306572
_cell_length_a     5.03408
_cell_length_b     5.03518
_cell_length_c     6.59703
_cell_angle_alpha  105.30421
_cell_angle_beta   105.31005
_cell_angle_gamma  107.88580
_cell_volume       142.23231
_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 0.93953 0.98607 0.00143 1.00000
  Ti2 Ti 0.43780 0.48499 0.99854 1.00000
  Ti3 Ti 0.67923 0.74381 0.50008 1.00000
  Ti4 Ti 0.18164 0.25004 0.49991 1.00000
  H1 H 0.22265 0.76291 0.06268 1.00000
  H2 H 0.04409 0.15785 0.75753 1.00000
  H3 H 0.78648 0.90003 0.24238 1.00000
  H4 H 0.65983 0.20055 0.93759 1.00000
  H5 H 0.95675 0.71590 0.74257 1.00000
  H6 H 0.28651 0.36405 0.24670 1.00000
  H7 H 0.53989 0.61689 0.75314 1.00000
  H8 H 0.71369 0.47311 0.25739 1.00000
  H9 H 0.51588 0.07896 0.50019 1.00000
  H10 H 0.08736 0.84891 0.49990 1.00000
  Ru1 Ru 0.33257 0.85748 0.75688 1.00000
  Ru2 Ru 0.55764 0.10208 0.24634 1.00000
  Ru3 Ru 0.81133 0.35608 0.75392 1.00000
  Ru4 Ru 0.07513 0.60030 0.24284 1.00000
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