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Th12Bi6Os

Alexandria ALEX

Alex-ID: agm003693290 · Space group: R-3 (#148)

Basic Information

Formula
Th12Bi6Os
Alex-ID
agm003693290
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
650.22
ų
Cell a
8.7959
Å
Cell b
8.7959
Å
Cell c
8.7959
Å
α angle
99.31
°
β angle
99.31
°
γ angle
99.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th12Bi6Os
Th
12.00 · 63.2%
Bi
6.00 · 31.6%
Os
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2859
eV/atom
Formation energy
-0.1613
eV/atom
Corrected total energy
-126.6483
eV
Raw total energy
-126.6483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1619
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Th2Bi Th5Bi3Os Th

Computed at

2022-04-13 04:04:39.707006

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: agm003693290).

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 agm003693290
data_agm003693290
_cell_length_a     8.79589
_cell_length_b     8.79589
_cell_length_c     8.79589
_cell_angle_alpha  99.31351
_cell_angle_beta   99.31351
_cell_angle_gamma  99.31351
_cell_volume       650.22295
_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 0.79231 0.58256 0.46358 1.00000
  Th2 Th 0.46358 0.79231 0.58256 1.00000
  Th3 Th 0.58256 0.46358 0.79231 1.00000
  Th4 Th 0.20769 0.41744 0.53642 1.00000
  Th5 Th 0.53642 0.20769 0.41744 1.00000
  Th6 Th 0.41744 0.53642 0.20769 1.00000
  Th7 Th 0.05608 0.02732 0.32699 1.00000
  Th8 Th 0.97268 0.67301 0.94392 1.00000
  Th9 Th 0.67301 0.94392 0.97268 1.00000
  Th10 Th 0.94392 0.97268 0.67301 1.00000
  Th11 Th 0.02732 0.32699 0.05608 1.00000
  Th12 Th 0.32699 0.05608 0.02732 1.00000
  Bi1 Bi 0.67530 0.88552 0.32630 1.00000
  Bi2 Bi 0.67370 0.32470 0.11448 1.00000
  Bi3 Bi 0.11448 0.67370 0.32470 1.00000
  Bi4 Bi 0.32470 0.11448 0.67370 1.00000
  Bi5 Bi 0.32630 0.67530 0.88552 1.00000
  Bi6 Bi 0.88552 0.32630 0.67530 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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