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Ti2H5Ru2

Alexandria ALEX

Alex-ID: agm007129126 · Space group: Cc (#9)

Basic Information

Formula
Ti2H5Ru2
Alex-ID
agm007129126
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
147.83
ų
Cell a
4.1631
Å
Cell b
4.2349
Å
Cell c
8.8782
Å
α angle
103.77
°
β angle
103.09
°
γ angle
90.02
°

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
0.1693
eV/atom
Formation energy
-0.2595
eV/atom
Corrected total energy
-105.7520
eV
Raw total energy
-105.7520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0567
eV
DOS at Fermi level
7.4545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_209_spg46

Decomposition

TiH2 TiH4Ru3 TiRu

Computed at

2025-05-27 00:18:43

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: agm007129126).

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 agm007129126
data_agm007129126
_cell_length_a     4.16310
_cell_length_b     4.23491
_cell_length_c     8.87817
_cell_angle_alpha  103.76726
_cell_angle_beta   103.09084
_cell_angle_gamma  90.02159
_cell_volume       147.83354
_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 0.00466 0.00163 0.00910 1.00000
  Ti2 Ti 0.50497 0.50710 0.00901 1.00000
  Ti3 Ti 0.75628 0.77745 0.52833 1.00000
  Ti4 Ti 0.25635 0.25132 0.52840 1.00000
  H1 H 0.32532 0.30843 0.13913 1.00000
  H2 H 0.18522 0.67658 0.87562 1.00000
  H3 H 0.82544 0.33037 0.13901 1.00000
  H4 H 0.68537 0.69872 0.87551 1.00000
  H5 H 0.94762 0.97404 0.76271 1.00000
  H6 H 0.06861 0.03197 0.26784 1.00000
  H7 H 0.44768 0.28826 0.76275 1.00000
  H8 H 0.56841 0.73548 0.26663 1.00000
  H9 H 0.44866 0.43892 0.39681 1.00000
  H10 H 0.94862 0.45834 0.39648 1.00000
  Ru1 Ru 0.36706 0.88153 0.75439 1.00000
  Ru2 Ru 0.64636 0.12931 0.26719 1.00000
  Ru3 Ru 0.86715 0.37250 0.75445 1.00000
  Ru4 Ru 0.14622 0.63804 0.26662 1.00000
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