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TiCd(H3Ru)2

Alexandria ALEX

Alex-ID: agm007707355 · Space group: C2/c (#15)

Basic Information

Formula
TiCd(H3Ru)2
Alex-ID
agm007707355
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
172.70
ų
Cell a
5.6950
Å
Cell b
5.6950
Å
Cell c
5.6008
Å
α angle
79.52
°
β angle
100.48
°
γ angle
81.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCd(H3Ru)2
Ti
2.00 · 10.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
-0.0945
eV/atom
Corrected total energy
-95.5077
eV
Raw total energy
-95.5077
eV

Electronic Structure

Indirect band gap
0.0107
eV
Direct band gap
0.1589
eV
DOS at Fermi level
3.4248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_567_spg15

Decomposition

TiH2 CdH4 TiH4Ru3 Cd

Computed at

2025-05-27 05:15:55

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: agm007707355).

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 agm007707355
data_agm007707355
_cell_length_a     5.69501
_cell_length_b     5.69501
_cell_length_c     5.60084
_cell_angle_alpha  79.51555
_cell_angle_beta   100.48445
_cell_angle_gamma  81.77438
_cell_volume       172.69746
_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 0.61956 0.61956 0.75000 1.00000
  Ti2 Ti 0.38044 0.38044 0.25000 1.00000
  Cd1 Cd 0.15536 0.15536 0.75000 1.00000
  Cd2 Cd 0.84464 0.84464 0.25000 1.00000
  H1 H 0.54992 0.91871 0.87041 1.00000
  H2 H 0.91871 0.54992 0.62959 1.00000
  H3 H 0.45008 0.08129 0.12959 1.00000
  H4 H 0.08129 0.45008 0.37041 1.00000
  H5 H 0.73184 0.23700 0.90657 1.00000
  H6 H 0.23700 0.73184 0.59343 1.00000
  H7 H 0.26816 0.76300 0.09343 1.00000
  H8 H 0.76300 0.26816 0.40657 1.00000
  H9 H 0.46147 0.34044 0.61048 1.00000
  H10 H 0.34044 0.46147 0.88952 1.00000
  H11 H 0.53853 0.65956 0.38952 1.00000
  H12 H 0.65956 0.53853 0.11048 1.00000
  Ru1 Ru 0.91874 0.32888 0.16291 1.00000
  Ru2 Ru 0.32888 0.91874 0.33709 1.00000
  Ru3 Ru 0.08126 0.67112 0.83709 1.00000
  Ru4 Ru 0.67112 0.08126 0.66291 1.00000
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