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Ti2H3Ru

Alexandria ALEX

Alex-ID: agm007377281 · Space group: C2/m (#12)

Basic Information

Formula
Ti2H3Ru
Alex-ID
agm007377281
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.16
ų
Cell a
5.1195
Å
Cell b
5.1195
Å
Cell c
4.8407
Å
α angle
80.01
°
β angle
99.99
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2H3Ru
Ti
4.00 · 33.3%
H
6.00 · 50.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
-0.3556
eV/atom
Corrected total energy
-73.8366
eV
Raw total energy
-73.8366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.6561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

TiH2 TiH4Ru3 TiRu

Computed at

2025-04-28 16:31:32

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: agm007377281).

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 agm007377281
data_agm007377281
_cell_length_a     5.11950
_cell_length_b     5.11950
_cell_length_c     4.84065
_cell_angle_alpha  80.01105
_cell_angle_beta   99.98895
_cell_angle_gamma  60.08890
_cell_volume       103.16025
_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
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.82878 0.82878 0.00000 1.00000
  Ti4 Ti 0.17122 0.17122 0.00000 1.00000
  H1 H 0.07734 0.58460 0.73344 1.00000
  H2 H 0.25878 0.74122 0.26579 1.00000
  H3 H 0.92266 0.41540 0.26656 1.00000
  H4 H 0.58460 0.07734 0.26656 1.00000
  H5 H 0.41540 0.92266 0.73344 1.00000
  H6 H 0.74122 0.25878 0.73421 1.00000
  Ru1 Ru 0.33405 0.33405 0.50000 1.00000
  Ru2 Ru 0.66595 0.66595 0.50000 1.00000
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