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Ti(H4Ru)2

Alexandria ALEX

Alex-ID: agm006643264 · Space group: P2/m (#10)

Basic Information

Formula
Ti(H4Ru)2
Alex-ID
agm006643264
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
72.12
ų
Cell a
4.3767
Å
Cell b
3.3474
Å
Cell c
5.3654
Å
α angle
90.00
°
β angle
113.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(H4Ru)2
Ti
1.00 · 9.1%
H
8.00 · 72.7%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1699
eV/atom
Formation energy
-0.0266
eV/atom
Corrected total energy
-52.6568
eV
Raw total energy
-52.6568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
3.8846
Total magnetisation
0.1172
μB

Additional Information

Prototype ID

AB2C8_286_spg12

Decomposition

TiH2 TiH4Ru3 H2

Computed at

2025-05-27 08:48:54

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: agm006643264).

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 agm006643264
data_agm006643264
_cell_length_a     4.37675
_cell_length_b     3.34738
_cell_length_c     5.36535
_cell_angle_alpha  90.00000
_cell_angle_beta   113.44731
_cell_angle_gamma  90.00000
_cell_volume       72.11510
_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 0.50000 0.50000 1.00000
  H1 H 0.06986 0.00000 0.85352 1.00000
  H2 H 0.24418 0.00000 0.52206 1.00000
  H3 H 0.50000 0.27352 0.00000 1.00000
  H4 H 0.25444 0.50000 0.24677 1.00000
  H5 H 0.74556 0.50000 0.75323 1.00000
  H6 H 0.50000 0.72648 0.00000 1.00000
  H7 H 0.75582 0.00000 0.47794 1.00000
  H8 H 0.93014 0.00000 0.14648 1.00000
  Ru1 Ru 0.64967 0.00000 0.79155 1.00000
  Ru2 Ru 0.35033 0.00000 0.20845 1.00000
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