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La(CeBi)3

Alexandria ALEX

Alex-ID: agm003547488 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
La(CeBi)3
Alex-ID
agm003547488
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
450.38
ų
Cell a
5.8652
Å
Cell b
9.4163
Å
Cell c
9.4163
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(CeBi)3
La
2.00 · 14.3%
Ce
6.00 · 42.9%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2290
eV/atom
Formation energy
-0.5309
eV/atom
Corrected total energy
-76.1765
eV
Raw total energy
-76.1765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
37.6018
Total magnetisation
8.1753
μB

Additional Information

Prototype ID

AB3C3_376_spg176

Decomposition

Ce2Bi La4CeBi5 Ce4Bi3

Computed at

2022-03-25 10:51:11.522357

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: agm003547488).

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 agm003547488
data_agm003547488
_cell_length_a     5.86518
_cell_length_b     9.41634
_cell_length_c     9.41634
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       450.37657
_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 0.25000 0.66667 0.33333 1.00000
  La2 La 0.75000 0.33333 0.66667 1.00000
  Ce1 Ce 0.25000 0.77553 0.75841 1.00000
  Ce2 Ce 0.25000 0.24159 0.01712 1.00000
  Ce3 Ce 0.25000 0.98288 0.22447 1.00000
  Ce4 Ce 0.75000 0.22447 0.24159 1.00000
  Ce5 Ce 0.75000 0.75841 0.98288 1.00000
  Ce6 Ce 0.75000 0.01712 0.77553 1.00000
  Bi1 Bi 0.75000 0.62825 0.55956 1.00000
  Bi2 Bi 0.75000 0.44044 0.06868 1.00000
  Bi3 Bi 0.75000 0.93132 0.37175 1.00000
  Bi4 Bi 0.25000 0.37175 0.44044 1.00000
  Bi5 Bi 0.25000 0.55956 0.93132 1.00000
  Bi6 Bi 0.25000 0.06868 0.62825 1.00000
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