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La2ThBi3

Alexandria ALEX

Alex-ID: agm032080098 · Space group: C2/m (#12)

Basic Information

Formula
La2ThBi3
Alex-ID
agm032080098
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
430.70
ų
Cell a
10.4313
Å
Cell b
10.4313
Å
Cell c
9.3411
Å
α angle
76.99
°
β angle
103.01
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ThBi3
La
4.00 · 33.3%
Th
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.9110
eV/atom
Corrected total energy
-68.7726
eV
Raw total energy
-68.7726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
4.7786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_433_spg8

Decomposition

La2ThBi3

Computed at

2024-12-03 08:48:18

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: agm032080098).

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 agm032080098
data_agm032080098
_cell_length_a     10.43127
_cell_length_b     10.43127
_cell_length_c     9.34109
_cell_angle_alpha  76.98686
_cell_angle_beta   103.01314
_cell_angle_gamma  154.18147
_cell_volume       430.69816
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.16547 0.83453 0.83345 1.00000
  La3 La 0.83453 0.16547 0.16655 1.00000
  La4 La 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.16656 0.83344 0.33254 1.00000
  Th2 Th 0.83344 0.16656 0.66746 1.00000
  Bi1 Bi 0.66719 0.33281 0.08796 1.00000
  Bi2 Bi 0.33199 0.66801 0.42004 1.00000
  Bi3 Bi 0.33281 0.66719 0.91204 1.00000
  Bi4 Bi 0.99783 0.00217 0.74863 1.00000
  Bi5 Bi 0.00217 0.99783 0.25137 1.00000
  Bi6 Bi 0.66801 0.33199 0.57996 1.00000
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