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Th8SiRh24

Alexandria ALEX

Alex-ID: agm023869701 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Th8SiRh24
Alex-ID
agm023869701
Elements
3
Sites
33
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
581.50
ų
Cell a
8.3467
Å
Cell b
8.3467
Å
Cell c
8.3467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8SiRh24
Th
8.00 · 24.2%
Si
1.00 · 3.0%
Rh
24.00 · 72.7%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.7687
eV/atom
Corrected total energy
-266.6028
eV
Raw total energy
-266.6028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.2215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8C24_0_spg221

Decomposition

ThRh3 Th4SiRh12

Computed at

2025-01-29 09:46:21

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: agm023869701).

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 agm023869701
data_agm023869701
_cell_length_a     8.34674
_cell_length_b     8.34674
_cell_length_c     8.34674
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       581.50107
_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 0.75300 0.75300 0.75300 1.00000
  Th2 Th 0.24700 0.24700 0.24700 1.00000
  Th3 Th 0.24700 0.24700 0.75300 1.00000
  Th4 Th 0.24700 0.75300 0.24700 1.00000
  Th5 Th 0.75300 0.75300 0.24700 1.00000
  Th6 Th 0.75300 0.24700 0.75300 1.00000
  Th7 Th 0.75300 0.24700 0.24700 1.00000
  Th8 Th 0.24700 0.75300 0.75300 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.75539 0.00000 0.50000 1.00000
  Rh2 Rh 0.24461 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.75539 0.00000 1.00000
  Rh4 Rh 0.00000 0.75539 0.50000 1.00000
  Rh5 Rh 0.50000 0.24461 0.00000 1.00000
  Rh6 Rh 0.00000 0.24461 0.50000 1.00000
  Rh7 Rh 0.00000 0.50000 0.75539 1.00000
  Rh8 Rh 0.75539 0.50000 0.00000 1.00000
  Rh9 Rh 0.00000 0.50000 0.24461 1.00000
  Rh10 Rh 0.24461 0.50000 0.00000 1.00000
  Rh11 Rh 0.50000 0.00000 0.75539 1.00000
  Rh12 Rh 0.50000 0.00000 0.24461 1.00000
  Rh13 Rh 0.75097 0.00000 0.00000 1.00000
  Rh14 Rh 0.24903 0.00000 0.00000 1.00000
  Rh15 Rh 0.00000 0.75097 0.00000 1.00000
  Rh16 Rh 0.00000 0.24903 0.00000 1.00000
  Rh17 Rh 0.00000 0.00000 0.75097 1.00000
  Rh18 Rh 0.00000 0.00000 0.24903 1.00000
  Rh19 Rh 0.77885 0.50000 0.50000 1.00000
  Rh20 Rh 0.22115 0.50000 0.50000 1.00000
  Rh21 Rh 0.50000 0.77885 0.50000 1.00000
  Rh22 Rh 0.50000 0.22115 0.50000 1.00000
  Rh23 Rh 0.50000 0.50000 0.77885 1.00000
  Rh24 Rh 0.50000 0.50000 0.22115 1.00000
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