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Rb2Th5Bi2

Alexandria ALEX

Alex-ID: agm008711366 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Rb2Th5Bi2
Alex-ID
agm008711366
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
683.28
ų
Cell a
9.9357
Å
Cell b
9.9357
Å
Cell c
8.6891
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Th5Bi2
Rb
4.00 · 22.2%
Th
10.00 · 55.6%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.7917
eV/atom
Formation energy
0.5162
eV/atom
Corrected total energy
-84.3260
eV
Raw total energy
-84.3260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
21.5607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Th2Bi Rb3Bi Th

Computed at

2024-06-01 10:09:36.398128

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: agm008711366).

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 agm008711366
data_agm008711366
_cell_length_a     9.93566
_cell_length_b     9.93566
_cell_length_c     8.68907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.19459
_cell_volume       683.28126
_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
  Rb1 Rb 0.86810 0.86810 0.36777 1.00000
  Rb2 Rb 0.13190 0.13190 0.63223 1.00000
  Rb3 Rb 0.63190 0.63190 0.86777 1.00000
  Rb4 Rb 0.36810 0.36810 0.13223 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.83662 0.49099 0.15837 1.00000
  Th4 Th 0.50901 0.16338 0.84163 1.00000
  Th5 Th 0.00901 0.66338 0.65837 1.00000
  Th6 Th 0.33662 0.99099 0.34163 1.00000
  Th7 Th 0.16338 0.50901 0.84163 1.00000
  Th8 Th 0.49099 0.83662 0.15837 1.00000
  Th9 Th 0.99099 0.33662 0.34163 1.00000
  Th10 Th 0.66338 0.00901 0.65837 1.00000
  Bi1 Bi 0.18082 0.81918 0.00000 1.00000
  Bi2 Bi 0.68082 0.31918 0.50000 1.00000
  Bi3 Bi 0.81918 0.18082 0.00000 1.00000
  Bi4 Bi 0.31918 0.68082 0.50000 1.00000
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