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Ti2H5Ru2

Alexandria ALEX

Alex-ID: agm007283096 · Space group: C2/m (#12)

Basic Information

Formula
Ti2H5Ru2
Alex-ID
agm007283096
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
70.78
ų
Cell a
2.8982
Å
Cell b
5.5385
Å
Cell c
5.5943
Å
α angle
115.54
°
β angle
104.92
°
γ angle
105.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2H5Ru2
Ti
2.00 · 22.2%
H
5.00 · 55.6%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
-0.3067
eV/atom
Corrected total energy
-53.3003
eV
Raw total energy
-53.3003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_282_spg12

Decomposition

TiH2 TiH4Ru3 TiRu

Computed at

2025-04-28 17:05:31

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: agm007283096).

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 agm007283096
data_agm007283096
_cell_length_a     2.89822
_cell_length_b     5.53851
_cell_length_c     5.59434
_cell_angle_alpha  115.54095
_cell_angle_beta   104.92461
_cell_angle_gamma  105.15826
_cell_volume       70.78371
_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 0.34267 0.45654 0.23235 1.00000
  Ti2 Ti 0.65733 0.54346 0.76765 1.00000
  H1 H 0.34290 0.65548 0.02934 1.00000
  H2 H 0.65710 0.34452 0.97066 1.00000
  H3 H 0.04116 0.75679 0.32984 1.00000
  H4 H 0.95884 0.24321 0.67016 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.32643 0.94547 0.70789 1.00000
  Ru2 Ru 0.67357 0.05453 0.29211 1.00000
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