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ThBiO3

Alexandria ALEX

Alex-ID: agm002170891 · Space group: R-3c (#167)

Basic Information

Formula
ThBiO3
Alex-ID
agm002170891
Elements
3
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
171.50
ų
Cell a
6.0765
Å
Cell b
6.4106
Å
Cell c
6.4106
Å
α angle
60.00
°
β angle
58.16
°
γ angle
58.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThBiO3
O
6.00 · 60.0%
Bi
2.00 · 20.0%
Th
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3826
eV/atom
Formation energy
-2.7868
eV/atom
Corrected total energy
-80.2235
eV
Raw total energy
-76.0097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0886
eV
DOS at Fermi level
5.8594
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC3_58_spg167

Decomposition

Bi2O3 Bi ThO2

Computed at

2018-06-07 23:44:31

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: agm002170891).

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 agm002170891
data_agm002170891
_cell_length_a     6.07651
_cell_length_b     6.41056
_cell_length_c     6.41055
_cell_angle_alpha  59.99705
_cell_angle_beta   58.16125
_cell_angle_gamma  58.16125
_cell_volume       171.50405
_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
  O1 O 0.36075 0.54661 0.91497 1.00000
  O2 O 0.86103 0.04633 0.67766 1.00000
  O3 O 0.86089 0.67767 0.41498 1.00000
  O4 O 0.36104 0.17766 0.54633 1.00000
  O5 O 0.36090 0.91498 0.17767 1.00000
  O6 O 0.86075 0.41497 0.04662 1.00000
  Bi1 Bi 0.86111 0.04626 0.04633 1.00000
  Bi2 Bi 0.36112 0.54633 0.54625 1.00000
  Th1 Th 0.11104 0.29632 0.29632 1.00000
  Th2 Th 0.61104 0.79632 0.79632 1.00000
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