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ThH7Rh5

Alexandria ALEX

Alex-ID: agm007348282 · Space group: P1 (#1)

Basic Information

Formula
ThH7Rh5
Alex-ID
agm007348282
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.86
ų
Cell a
5.2910
Å
Cell b
5.6397
Å
Cell c
5.6813
Å
α angle
59.44
°
β angle
61.98
°
γ angle
75.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThH7Rh5
Th
1.00 · 7.7%
H
7.00 · 53.8%
Rh
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.2594
eV/atom
Corrected total energy
-70.2298
eV
Raw total energy
-70.2298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0829
eV
DOS at Fermi level
6.4617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_190_spg1

Decomposition

ThH7Rh5

Computed at

2024-03-05 20:47:11.160083

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: agm007348282).

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 agm007348282
data_agm007348282
_cell_length_a     5.29102
_cell_length_b     5.63973
_cell_length_c     5.68125
_cell_angle_alpha  59.44153
_cell_angle_beta   61.97816
_cell_angle_gamma  75.68857
_cell_volume       128.86092
_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 0.00431 0.67756 0.14095 1.00000
  H1 H 0.99767 0.74640 0.54585 1.00000
  H2 H 0.86327 0.19942 0.25470 1.00000
  H3 H 0.69578 0.05621 0.65741 1.00000
  H4 H 0.29569 0.05346 0.32385 1.00000
  H5 H 0.10968 0.19923 0.57902 1.00000
  H6 H 0.61614 0.50489 0.67230 1.00000
  H7 H 0.46388 0.57091 0.23406 1.00000
  Rh1 Rh 0.35119 0.69041 0.50666 1.00000
  Rh2 Rh 0.49168 0.16220 0.93422 1.00000
  Rh3 Rh 0.63602 0.69716 0.83432 1.00000
  Rh4 Rh 0.48381 0.20105 0.41859 1.00000
  Rh5 Rh 0.99089 0.24111 0.89808 1.00000
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