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TiH4RuRh2

Alexandria ALEX

Alex-ID: agm007102468 · Space group: I-4m2 (#119)

Basic Information

Formula
TiH4RuRh2
Alex-ID
agm007102468
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
66.09
ų
Cell a
4.9690
Å
Cell b
4.0286
Å
Cell c
4.0288
Å
α angle
89.99
°
β angle
113.91
°
γ angle
113.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH4RuRh2
Ti
1.00 · 12.5%
H
4.00 · 50.0%
Ru
1.00 · 12.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.3184
eV/atom
Corrected total energy
-47.3801
eV
Raw total energy
-47.3801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
4.9376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

TiH2 TiH4Ru3 H8Rh3 TiHRh3

Computed at

2024-03-26 04:05:16.941290

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: agm007102468).

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 agm007102468
data_agm007102468
_cell_length_a     4.96902
_cell_length_b     4.02863
_cell_length_c     4.02880
_cell_angle_alpha  89.98778
_cell_angle_beta   113.91282
_cell_angle_gamma  113.91265
_cell_volume       66.08666
_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 0.97502 0.08288 0.23210 1.00000
  H1 H 0.03108 0.61100 0.25984 1.00000
  H2 H 0.45162 0.82127 0.96996 1.00000
  H3 H 0.49835 0.34515 0.49417 1.00000
  H4 H 0.91880 0.05471 0.70392 1.00000
  Ru1 Ru 0.47497 0.83293 0.48197 1.00000
  Rh1 Rh 0.97502 0.58291 0.73189 1.00000
  Rh2 Rh 0.47507 0.33288 0.98208 1.00000
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