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Ce3ThBi12

Alexandria ALEX

Alex-ID: agm045706545 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce3ThBi12
Alex-ID
agm045706545
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
488.83
ų
Cell a
5.0222
Å
Cell b
5.0222
Å
Cell c
19.3807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3ThBi12
Ce
3.00 · 18.8%
Th
1.00 · 6.3%
Bi
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.4273
eV/atom
Corrected total energy
-78.6318
eV
Raw total energy
-78.6318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4919
Total magnetisation
1.8392
μB

Additional Information

Prototype ID

AB3C12_273_spg2

Decomposition

CeBi3 ThBi2 Bi

Computed at

2025-01-17 19:35:46

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: agm045706545).

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 agm045706545
data_agm045706545
_cell_length_a     5.02218
_cell_length_b     5.02218
_cell_length_c     19.38073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       488.82587
_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
  Ce1 Ce 0.00000 0.00000 0.25078 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.74922 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.25078 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Bi4 Bi 0.50000 0.50000 0.74922 1.00000
  Bi5 Bi 0.50000 0.00000 0.12537 1.00000
  Bi6 Bi 0.50000 0.00000 0.37521 1.00000
  Bi7 Bi 0.50000 0.00000 0.62479 1.00000
  Bi8 Bi 0.50000 0.00000 0.87463 1.00000
  Bi9 Bi 0.00000 0.50000 0.12537 1.00000
  Bi10 Bi 0.00000 0.50000 0.37521 1.00000
  Bi11 Bi 0.00000 0.50000 0.62479 1.00000
  Bi12 Bi 0.00000 0.50000 0.87463 1.00000
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