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La3Ce2ThBi6

Alexandria ALEX

Alex-ID: agm024765041 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce2ThBi6
Alex-ID
agm024765041
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
427.83
ų
Cell a
8.0571
Å
Cell b
8.0571
Å
Cell c
8.0703
Å
α angle
80.43
°
β angle
99.57
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce2ThBi6
La
3.00 · 25.0%
Ce
2.00 · 16.7%
Th
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.8998
eV/atom
Corrected total energy
-68.1558
eV
Raw total energy
-68.1558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
16.5103
Total magnetisation
1.8846
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Ce5ThBi6 La5ThBi6

Computed at

2024-12-03 09:03:10

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: agm024765041).

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 agm024765041
data_agm024765041
_cell_length_a     8.05710
_cell_length_b     8.05710
_cell_length_c     8.07034
_cell_angle_alpha  80.42557
_cell_angle_beta   99.57443
_cell_angle_gamma  59.99276
_cell_volume       427.83446
_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 0.16714 0.16714 0.00000 1.00000
  La2 La 0.83286 0.83286 0.00000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.33350 0.33350 0.50000 1.00000
  Ce2 Ce 0.66650 0.66650 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.41397 0.91877 0.74380 1.00000
  Bi2 Bi 0.25130 0.74870 0.25592 1.00000
  Bi3 Bi 0.58603 0.08123 0.25620 1.00000
  Bi4 Bi 0.08123 0.58603 0.74380 1.00000
  Bi5 Bi 0.74870 0.25130 0.74408 1.00000
  Bi6 Bi 0.91877 0.41397 0.25620 1.00000
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