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LaCe4Bi3

Alexandria ALEX

Alex-ID: agm003550992 · Space group: C2/m (#12)

Basic Information

Formula
LaCe4Bi3
Alex-ID
agm003550992
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.26
ų
Cell a
5.0525
Å
Cell b
6.4237
Å
Cell c
8.8120
Å
α angle
114.38
°
β angle
106.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe4Bi3
La
1.00 · 12.5%
Ce
4.00 · 50.0%
Bi
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2358
eV/atom
Formation energy
-0.4313
eV/atom
Corrected total energy
-43.7561
eV
Raw total energy
-43.7561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.3360
Total magnetisation
5.0037
μB

Additional Information

Prototype ID

AB3C4_366_spg12

Decomposition

Ce2Bi La4CeBi5 Ce3Bi

Computed at

2022-03-22 17:59:36.268758

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: agm003550992).

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 agm003550992
data_agm003550992
_cell_length_a     5.05246
_cell_length_b     6.42366
_cell_length_c     8.81196
_cell_angle_alpha  114.37866
_cell_angle_beta   106.65942
_cell_angle_gamma  90.00000
_cell_volume       247.25516
_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 0.13858 0.69026 0.27716 1.00000
  Ce2 Ce 0.86142 0.30974 0.72284 1.00000
  Ce3 Ce 0.72188 0.64908 0.44376 1.00000
  Ce4 Ce 0.27812 0.35092 0.55624 1.00000
  Bi1 Bi 0.35464 0.92586 0.70928 1.00000
  Bi2 Bi 0.64536 0.07414 0.29072 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
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