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Th8SiSb6

Alexandria ALEX

Alex-ID: agm072929628 · Space group: R-3 (#148)

Basic Information

Formula
Th8SiSb6
Alex-ID
agm072929628
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
476.39
ų
Cell a
8.2564
Å
Cell b
8.2564
Å
Cell c
8.2564
Å
α angle
69.43
°
β angle
69.43
°
γ angle
69.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8SiSb6
Th
8.00 · 53.3%
Si
1.00 · 6.7%
Sb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
-0.7434
eV/atom
Corrected total energy
-100.6875
eV
Raw total energy
-100.6875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Th5SiSb3 ThSb

Computed at

2024-10-07 07:34:33.954493

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: agm072929628).

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 agm072929628
data_agm072929628
_cell_length_a     8.25637
_cell_length_b     8.25637
_cell_length_c     8.25637
_cell_angle_alpha  69.43232
_cell_angle_beta   69.43232
_cell_angle_gamma  69.43232
_cell_volume       476.38996
_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 0.67741 0.67741 0.67741 1.00000
  Th2 Th 0.32259 0.32259 0.32259 1.00000
  Th3 Th 0.16879 0.65475 0.91535 1.00000
  Th4 Th 0.65475 0.91535 0.16879 1.00000
  Th5 Th 0.91535 0.16879 0.65475 1.00000
  Th6 Th 0.83121 0.34525 0.08465 1.00000
  Th7 Th 0.34525 0.08465 0.83121 1.00000
  Th8 Th 0.08465 0.83121 0.34525 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.90931 0.53701 0.31651 1.00000
  Sb2 Sb 0.53701 0.31651 0.90931 1.00000
  Sb3 Sb 0.31651 0.90931 0.53701 1.00000
  Sb4 Sb 0.09069 0.46299 0.68349 1.00000
  Sb5 Sb 0.46299 0.68349 0.09069 1.00000
  Sb6 Sb 0.68349 0.09069 0.46299 1.00000
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