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Th8BiSe6

Alexandria ALEX

Alex-ID: agm006019928 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Th8BiSe6
Alex-ID
agm006019928
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
430.74
ų
Cell a
4.1287
Å
Cell b
10.9758
Å
Cell c
10.9758
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8BiSe6
Th
8.00 · 53.3%
Bi
1.00 · 6.7%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2388
eV/atom
Formation energy
-1.0657
eV/atom
Corrected total energy
-100.1886
eV
Raw total energy
-100.1886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_9_spg147

Decomposition

Th2Bi ThSe

Computed at

2023-08-31 12:41:15.086616

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: agm006019928).

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 agm006019928
data_agm006019928
_cell_length_a     4.12868
_cell_length_b     10.97575
_cell_length_c     10.97575
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.73546
_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 0.74598 0.95617 0.27926 1.00000
  Th2 Th 0.74598 0.72074 0.67691 1.00000
  Th3 Th 0.74598 0.32309 0.04383 1.00000
  Th4 Th 0.25402 0.04383 0.72074 1.00000
  Th5 Th 0.25402 0.27926 0.32309 1.00000
  Th6 Th 0.25402 0.67691 0.95617 1.00000
  Th7 Th 0.74827 0.33333 0.66667 1.00000
  Th8 Th 0.25173 0.66667 0.33333 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.75162 0.63729 0.12587 1.00000
  Se2 Se 0.75162 0.87413 0.51142 1.00000
  Se3 Se 0.75162 0.48858 0.36271 1.00000
  Se4 Se 0.24838 0.36271 0.87413 1.00000
  Se5 Se 0.24838 0.12587 0.48858 1.00000
  Se6 Se 0.24838 0.51142 0.63729 1.00000
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