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Ti8H6Rh

Alexandria ALEX

Alex-ID: agm072297552 · Space group: R-3 (#148)

Basic Information

Formula
Ti8H6Rh
Alex-ID
agm072297552
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
163.01
ų
Cell a
5.4930
Å
Cell b
5.4930
Å
Cell c
5.4930
Å
α angle
95.80
°
β angle
95.80
°
γ angle
95.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8H6Rh
Ti
8.00 · 53.3%
H
6.00 · 40.0%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.3996
eV/atom
Corrected total energy
-95.9436
eV
Raw total energy
-95.9436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6225
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB6C8_72_spg148

Decomposition

Ti2Rh TiH2 Ti

Computed at

2024-10-06 09:41:53.479933

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: agm072297552).

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 agm072297552
data_agm072297552
_cell_length_a     5.49303
_cell_length_b     5.49303
_cell_length_c     5.49303
_cell_angle_alpha  95.79861
_cell_angle_beta   95.79861
_cell_angle_gamma  95.79861
_cell_volume       163.01251
_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 0.69059 0.69059 0.69059 1.00000
  Ti2 Ti 0.30941 0.30941 0.30941 1.00000
  Ti3 Ti 0.21838 0.57942 0.89556 1.00000
  Ti4 Ti 0.57942 0.89556 0.21838 1.00000
  Ti5 Ti 0.89556 0.21838 0.57942 1.00000
  Ti6 Ti 0.78162 0.42058 0.10444 1.00000
  Ti7 Ti 0.42058 0.10444 0.78162 1.00000
  Ti8 Ti 0.10444 0.78162 0.42058 1.00000
  H1 H 0.76609 0.66759 0.36329 1.00000
  H2 H 0.66759 0.36329 0.76609 1.00000
  H3 H 0.36329 0.76609 0.66759 1.00000
  H4 H 0.23391 0.33241 0.63671 1.00000
  H5 H 0.33241 0.63671 0.23391 1.00000
  H6 H 0.63671 0.23391 0.33241 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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