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Th3Rh8

Alexandria ALEX

Alex-ID: agm005536622 · Space group: P-1 (#2)

Basic Information

Formula
Th3Rh8
Alex-ID
agm005536622
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.90
ų
Cell a
7.4094
Å
Cell b
5.3324
Å
Cell c
6.3285
Å
α angle
85.67
°
β angle
110.00
°
γ angle
116.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Rh8
Th
3.00 · 27.3%
Rh
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2187
eV/atom
Formation energy
-0.5250
eV/atom
Corrected total energy
-86.8536
eV
Raw total energy
-86.8536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
9.7795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_109_spg2

Decomposition

ThRh2 ThRh3

Computed at

2023-05-28 10:19:26.342655

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: agm005536622).

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 agm005536622
data_agm005536622
_cell_length_a     7.40942
_cell_length_b     5.33244
_cell_length_c     6.32845
_cell_angle_alpha  85.66779
_cell_angle_beta   110.00225
_cell_angle_gamma  116.74824
_cell_volume       208.89657
_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 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.16623 0.47949 0.15848 1.00000
  Rh2 Rh 0.27357 0.91056 0.90707 1.00000
  Rh3 Rh 0.05412 0.91022 0.20815 1.00000
  Rh4 Rh 0.32169 0.31384 0.56612 1.00000
  Rh5 Rh 0.67831 0.68616 0.43388 1.00000
  Rh6 Rh 0.94588 0.08978 0.79185 1.00000
  Rh7 Rh 0.72643 0.08944 0.09293 1.00000
  Rh8 Rh 0.83377 0.52051 0.84152 1.00000
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