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TmH6Rh5

Alexandria ALEX

Alex-ID: agm006541540 · Space group: P-1 (#2)

Basic Information

Formula
TmH6Rh5
Alex-ID
agm006541540
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.81
ų
Cell a
5.1585
Å
Cell b
5.1939
Å
Cell c
5.2495
Å
α angle
82.93
°
β angle
110.31
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH6Rh5
Tm
1.00 · 8.3%
H
6.00 · 50.0%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.2545
eV/atom
Corrected total energy
-63.7208
eV
Raw total energy
-63.7208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
7.1810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_60_spg12

Decomposition

Tm2(H3Rh)3 H8Rh3 Rh

Computed at

2024-02-28 18:06:40.315410

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: agm006541540).

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 agm006541540
data_agm006541540
_cell_length_a     5.15849
_cell_length_b     5.19394
_cell_length_c     5.24947
_cell_angle_alpha  82.92520
_cell_angle_beta   110.31378
_cell_angle_gamma  120.16585
_cell_volume       113.80987
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  H1 H 0.98646 0.57249 0.27615 1.00000
  H2 H 0.52663 0.33843 0.61599 1.00000
  H3 H 0.51997 0.96774 0.83919 1.00000
  H4 H 0.48003 0.03226 0.16081 1.00000
  H5 H 0.47337 0.66157 0.38401 1.00000
  H6 H 0.01354 0.42751 0.72385 1.00000
  Rh1 Rh 0.84218 0.66276 0.50220 1.00000
  Rh2 Rh 0.66859 0.34171 0.98963 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Rh4 Rh 0.33141 0.65829 0.01037 1.00000
  Rh5 Rh 0.15782 0.33724 0.49780 1.00000
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