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Th8Si3BiTe4

Alexandria ALEX

Alex-ID: agm004716985 · Space group: R-3m (#166)

Basic Information

Formula
Th8Si3BiTe4
Alex-ID
agm004716985
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
491.11
ų
Cell a
8.7960
Å
Cell b
8.9166
Å
Cell c
8.7963
Å
α angle
119.55
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Si3BiTe4
Th
8.00 · 50.0%
Si
3.00 · 18.8%
Bi
1.00 · 6.3%
Te
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.9220
eV/atom
Corrected total energy
-106.8485
eV
Raw total energy
-106.8485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Th4SiTe4 Th5SiBi3 Th6BiTe5 Th2SiTe

Computed at

2023-02-05 10:34:12.093578

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: agm004716985).

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 agm004716985
data_agm004716985
_cell_length_a     8.79604
_cell_length_b     8.91657
_cell_length_c     8.79635
_cell_angle_alpha  119.55376
_cell_angle_beta   119.99884
_cell_angle_gamma  90.00000
_cell_volume       491.10732
_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 0.25201 0.72074 0.96886 1.00000
  Th2 Th 0.25162 0.72048 0.50323 1.00000
  Th3 Th 0.26313 0.28945 0.52626 1.00000
  Th4 Th 0.71685 0.72074 0.96886 1.00000
  Th5 Th 0.28315 0.27926 0.03114 1.00000
  Th6 Th 0.73687 0.71055 0.47374 1.00000
  Th7 Th 0.74838 0.27952 0.49677 1.00000
  Th8 Th 0.74799 0.27926 0.03114 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
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