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Ti(H2Rh)3

Alexandria ALEX

Alex-ID: agm006536085 · Space group: P1 (#1)

Basic Information

Formula
Ti(H2Rh)3
Alex-ID
agm006536085
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
81.32
ų
Cell a
4.8697
Å
Cell b
4.2462
Å
Cell c
4.8462
Å
α angle
115.04
°
β angle
74.89
°
γ angle
115.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(H2Rh)3
Ti
1.00 · 10.0%
H
6.00 · 60.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.2205
eV/atom
Corrected total energy
-51.5930
eV
Raw total energy
-51.5930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_824_spg1

Decomposition

H8Rh3 TiH2 TiHRh3

Computed at

2024-02-28 21:10:31.958380

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: agm006536085).

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 agm006536085
data_agm006536085
_cell_length_a     4.86971
_cell_length_b     4.24625
_cell_length_c     4.84618
_cell_angle_alpha  115.03977
_cell_angle_beta   74.89129
_cell_angle_gamma  115.89469
_cell_volume       81.32132
_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 0.10078 0.93702 0.71575 1.00000
  H1 H 0.56825 0.51451 0.76071 1.00000
  H2 H 0.91249 0.68890 0.29432 1.00000
  H3 H 0.53378 0.02048 0.34634 1.00000
  H4 H 0.51795 0.89830 0.75240 1.00000
  H5 H 0.08494 0.40393 0.67836 1.00000
  H6 H 0.33227 0.33106 0.15376 1.00000
  Rh1 Rh 0.71190 0.35603 0.93084 1.00000
  Rh2 Rh 0.30138 0.70918 0.05958 1.00000
  Rh3 Rh 0.93624 0.14059 0.30794 1.00000
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