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Ti2(H3Rh)3

Alexandria ALEX

Alex-ID: agm006190831 · Space group: C2/m (#12)

Basic Information

Formula
Ti2(H3Rh)3
Alex-ID
agm006190831
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.28
ų
Cell a
4.3988
Å
Cell b
4.5959
Å
Cell c
5.9630
Å
α angle
96.67
°
β angle
89.43
°
γ angle
118.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2(H3Rh)3
Ti
2.00 · 14.3%
Rh
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.2437
eV/atom
Corrected total energy
-70.4139
eV
Raw total energy
-70.4139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
6.5211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_506_spg12

Decomposition

H8Rh3 TiH2 TiHRh3

Computed at

2024-02-07 07:46:03

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: agm006190831).

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 agm006190831
data_agm006190831
_cell_length_a     4.39884
_cell_length_b     4.59594
_cell_length_c     5.96300
_cell_angle_alpha  96.66813
_cell_angle_beta   89.43116
_cell_angle_gamma  118.30933
_cell_volume       105.27629
_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 0.33039 0.66034 0.68700 1.00000
  Ti2 Ti 0.66961 0.33966 0.31300 1.00000
  Rh1 Rh 0.34610 0.69564 0.20721 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.65390 0.30436 0.79279 1.00000
  H1 H 0.11133 0.74637 0.42700 1.00000
  H2 H 0.11480 0.23182 0.26884 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.88520 0.76818 0.73116 1.00000
  H5 H 0.62980 0.74383 0.42498 1.00000
  H6 H 0.37020 0.25617 0.57502 1.00000
  H7 H 0.88867 0.25363 0.57300 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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