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Th2HRh6

Alexandria ALEX

Alex-ID: agm005778725 · Space group: Fm-3m (#225)

Basic Information

Formula
Th2HRh6
Alex-ID
agm005778725
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
142.70
ų
Cell a
5.8656
Å
Cell b
5.8656
Å
Cell c
5.8656
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2HRh6
Th
2.00 · 22.2%
H
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7080
eV/atom
Corrected total energy
-68.5651
eV
Raw total energy
-68.5651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Th2HRh6

Computed at

2023-07-12 19:49:13.098504

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: agm005778725).

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 agm005778725
data_agm005778725
_cell_length_a     5.86559
_cell_length_b     5.86559
_cell_length_c     5.86558
_cell_angle_alpha  60.00026
_cell_angle_beta   60.00026
_cell_angle_gamma  59.99969
_cell_volume       142.69871
_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 0.24999 0.24999 0.24995 1.00000
  Th2 Th 0.75001 0.75001 0.75005 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.24894 0.24894 0.75101 1.00000
  Rh2 Rh 0.24897 0.75100 0.24899 1.00000
  Rh3 Rh 0.75103 0.24900 0.75101 1.00000
  Rh4 Rh 0.75100 0.24897 0.24899 1.00000
  Rh5 Rh 0.24900 0.75103 0.75101 1.00000
  Rh6 Rh 0.75106 0.75106 0.24899 1.00000
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