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LaCe3Bi4

Alexandria ALEX

Alex-ID: agm044634083 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LaCe3Bi4
Alex-ID
agm044634083
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
280.62
ų
Cell a
8.0187
Å
Cell b
8.0187
Å
Cell c
4.6271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3Bi4
La
1.00 · 12.5%
Ce
3.00 · 37.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.8540
eV/atom
Corrected total energy
-45.0853
eV
Raw total energy
-45.0853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
21.2377
Total magnetisation
2.6752
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

La2CeBi3 CeBi

Computed at

2024-12-05 09:55:18

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: agm044634083).

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 agm044634083
data_agm044634083
_cell_length_a     8.01873
_cell_length_b     8.01873
_cell_length_c     4.62708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.40570
_cell_volume       280.61928
_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 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.25456 0.25456 0.00000 1.00000
  Bi2 Bi 0.74544 0.74544 0.00000 1.00000
  Bi3 Bi 0.74765 0.25235 0.50000 1.00000
  Bi4 Bi 0.25235 0.74765 0.50000 1.00000
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