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ThH11Rh5

Alexandria ALEX

Alex-ID: agm006559682 · Space group: C2/m (#12)

Basic Information

Formula
ThH11Rh5
Alex-ID
agm006559682
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.50
ų
Cell a
6.0571
Å
Cell b
6.0571
Å
Cell c
5.0494
Å
α angle
62.80
°
β angle
62.80
°
γ angle
76.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH11Rh5
Th
1.00 · 5.9%
H
11.00 · 64.7%
Rh
5.00 · 29.4%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.1737
eV/atom
Corrected total energy
-82.7699
eV
Raw total energy
-82.7699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.4738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_22_spg12

Decomposition

Th(H3Rh)2 ThH8Rh5 H8Rh3

Computed at

2024-02-26 10:34:25

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: agm006559682).

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 agm006559682
data_agm006559682
_cell_length_a     6.05711
_cell_length_b     6.05711
_cell_length_c     5.04940
_cell_angle_alpha  62.79513
_cell_angle_beta   62.79513
_cell_angle_gamma  76.86170
_cell_volume       146.49607
_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
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  H1 H 0.26517 0.26517 0.88349 1.00000
  H2 H 0.73483 0.73483 0.11651 1.00000
  H3 H 0.79909 0.40007 0.21435 1.00000
  H4 H 0.20091 0.59993 0.78565 1.00000
  H5 H 0.59993 0.20091 0.78565 1.00000
  H6 H 0.40007 0.79909 0.21435 1.00000
  H7 H 0.00000 0.00000 0.00000 1.00000
  H8 H 0.14016 0.38293 0.42513 1.00000
  H9 H 0.85984 0.61707 0.57487 1.00000
  H10 H 0.61707 0.85984 0.57487 1.00000
  H11 H 0.38293 0.14016 0.42513 1.00000
  Rh1 Rh 0.00886 0.62735 0.17504 1.00000
  Rh2 Rh 0.99114 0.37265 0.82496 1.00000
  Rh3 Rh 0.37265 0.99114 0.82496 1.00000
  Rh4 Rh 0.62735 0.00886 0.17504 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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