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Th8RhPb6

Alexandria ALEX

Alex-ID: agm071715166 · Space group: R-3 (#148)

Basic Information

Formula
Th8RhPb6
Alex-ID
agm071715166
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
476.79
ų
Cell a
8.1310
Å
Cell b
8.1310
Å
Cell c
8.1310
Å
α angle
72.67
°
β angle
72.67
°
γ angle
72.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8RhPb6
Th
8.00 · 53.3%
Rh
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
-0.2546
eV/atom
Corrected total energy
-92.7997
eV
Raw total energy
-92.7997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

ThRh Th5Pb4 Th2Rh2Pb

Computed at

2024-10-07 05:47:22.465002

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: agm071715166).

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 agm071715166
data_agm071715166
_cell_length_a     8.13097
_cell_length_b     8.13097
_cell_length_c     8.13097
_cell_angle_alpha  72.67041
_cell_angle_beta   72.67041
_cell_angle_gamma  72.67041
_cell_volume       476.78878
_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 0.27484 0.27484 0.27484 1.00000
  Th2 Th 0.72516 0.72516 0.72516 1.00000
  Th3 Th 0.86713 0.08802 0.33529 1.00000
  Th4 Th 0.33529 0.86713 0.08802 1.00000
  Th5 Th 0.08802 0.33529 0.86713 1.00000
  Th6 Th 0.13287 0.91198 0.66471 1.00000
  Th7 Th 0.66471 0.13287 0.91198 1.00000
  Th8 Th 0.91198 0.66471 0.13287 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.13308 0.62791 0.45462 1.00000
  Pb2 Pb 0.45462 0.13308 0.62791 1.00000
  Pb3 Pb 0.62791 0.45462 0.13308 1.00000
  Pb4 Pb 0.86692 0.37209 0.54538 1.00000
  Pb5 Pb 0.54538 0.86692 0.37209 1.00000
  Pb6 Pb 0.37209 0.54538 0.86692 1.00000
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