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LaCe3(ThBi3)2

Alexandria ALEX

Alex-ID: agm024871166 · Space group: C2/m (#12)

Basic Information

Formula
LaCe3(ThBi3)2
Alex-ID
agm024871166
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.44
ų
Cell a
8.0161
Å
Cell b
8.0161
Å
Cell c
7.9896
Å
α angle
80.36
°
β angle
80.36
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3(ThBi3)2
La
1.00 · 8.3%
Ce
3.00 · 25.0%
Th
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.7743
eV/atom
Corrected total energy
-70.1509
eV
Raw total energy
-70.1509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
24.7678
Total magnetisation
1.0863
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CeThBi2 Ce2ThBi3 La3ThBi4

Computed at

2024-11-10 08:32:26.159690

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: agm024871166).

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 agm024871166
data_agm024871166
_cell_length_a     8.01609
_cell_length_b     8.01609
_cell_length_c     7.98958
_cell_angle_alpha  80.35545
_cell_angle_beta   80.35545
_cell_angle_gamma  120.09298
_cell_volume       418.44198
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.83480 0.16520 0.50000 1.00000
  Ce2 Ce 0.16520 0.83480 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.66722 0.33278 0.00000 1.00000
  Th2 Th 0.33278 0.66722 0.00000 1.00000
  Bi1 Bi 0.57898 0.91548 0.25241 1.00000
  Bi2 Bi 0.74698 0.74698 0.74890 1.00000
  Bi3 Bi 0.42102 0.08452 0.74759 1.00000
  Bi4 Bi 0.91548 0.57898 0.25241 1.00000
  Bi5 Bi 0.25302 0.25302 0.25110 1.00000
  Bi6 Bi 0.08452 0.42102 0.74759 1.00000
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