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Ti3HRu5

Alexandria ALEX

Alex-ID: agm072201180 · Space group: Pmmm (#47)

Basic Information

Formula
Ti3HRu5
Alex-ID
agm072201180
Elements
3
Sites
9
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
119.59
ų
Cell a
4.2698
Å
Cell b
4.2042
Å
Cell c
6.6620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3HRu5
Ti
3.00 · 33.3%
H
1.00 · 11.1%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
-0.3131
eV/atom
Corrected total energy
-76.1220
eV
Raw total energy
-76.1220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9724
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1106_spg38

Decomposition

TiH4Ru3 Ru TiRu

Computed at

2024-09-24 11:37:27.881503

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: agm072201180).

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 agm072201180
data_agm072201180
_cell_length_a     4.26980
_cell_length_b     4.20417
_cell_length_c     6.66205
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.59023
_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 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.73666 1.00000
  Ru3 Ru 0.50000 0.00000 0.26334 1.00000
  Ru4 Ru 0.00000 0.50000 0.76579 1.00000
  Ru5 Ru 0.00000 0.50000 0.23421 1.00000
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