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Ti(HRh)3

Alexandria ALEX

Alex-ID: agm005403516 · Space group: Pm-3n (#223)

Basic Information

Formula
Ti(HRh)3
Alex-ID
agm005403516
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
139.11
ų
Cell a
5.1815
Å
Cell b
5.1815
Å
Cell c
5.1815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(HRh)3
H
6.00 · 42.9%
Rh
6.00 · 42.9%
Ti
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1983
eV/atom
Formation energy
-0.2072
eV/atom
Corrected total energy
-82.2375
eV
Raw total energy
-82.2375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

H8Rh3 TiH2 TiHRh3

Computed at

2022-10-04 06:19:43

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: agm005403516).

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 agm005403516
data_agm005403516
_cell_length_a     5.18153
_cell_length_b     5.18153
_cell_length_c     5.18153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.11499
_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
  H1 H 0.25000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.25000 1.00000
  H3 H 0.50000 0.75000 0.00000 1.00000
  H4 H 0.75000 0.00000 0.50000 1.00000
  H5 H 0.00000 0.50000 0.75000 1.00000
  H6 H 0.50000 0.25000 0.00000 1.00000
  Rh1 Rh 0.00000 0.25000 0.50000 1.00000
  Rh2 Rh 0.00000 0.75000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.75000 1.00000
  Rh4 Rh 0.75000 0.50000 0.00000 1.00000
  Rh5 Rh 0.50000 0.00000 0.25000 1.00000
  Rh6 Rh 0.25000 0.50000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
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