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BaTh5Bi6

Alexandria ALEX

Alex-ID: agm006137486 · Space group: C2/m (#12)

Basic Information

Formula
BaTh5Bi6
Alex-ID
agm006137486
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.29
ų
Cell a
8.0958
Å
Cell b
8.0564
Å
Cell c
8.0572
Å
α angle
60.00
°
β angle
80.44
°
γ angle
70.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTh5Bi6
Ba
1.00 · 8.3%
Th
5.00 · 41.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.6175
eV/atom
Corrected total energy
-69.7307
eV
Raw total energy
-69.7307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
8.8920
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

BaTh2Bi3 Th2Bi Th3Bi4

Computed at

2023-08-18 23:22:29.902348

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: agm006137486).

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 agm006137486
data_agm006137486
_cell_length_a     8.09579
_cell_length_b     8.05642
_cell_length_c     8.05721
_cell_angle_alpha  60.00321
_cell_angle_beta   80.44147
_cell_angle_gamma  70.60115
_cell_volume       429.28729
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.15823 0.68354 1.00000
  Th2 Th 1.00000 0.33094 0.33813 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.66906 0.66187 1.00000
  Th5 Th 0.50000 0.84177 0.31646 1.00000
  Bi1 Bi 0.73960 0.08752 0.34542 1.00000
  Bi2 Bi 0.26040 0.56707 0.34542 1.00000
  Bi3 Bi 0.24868 0.26370 1.00000 1.00000
  Bi4 Bi 0.75132 0.73630 0.00000 1.00000
  Bi5 Bi 0.73960 0.43293 0.65458 1.00000
  Bi6 Bi 0.26040 0.91248 0.65458 1.00000
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