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CeIn2Bi3

Alexandria ALEX

Alex-ID: agm017337961 · Space group: P-4m2 (#115)

Basic Information

Formula
CeIn2Bi3
Alex-ID
agm017337961
Elements
3
Sites
6
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
180.68
ų
Cell a
4.6663
Å
Cell b
4.6663
Å
Cell c
8.2978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeIn2Bi3
Ce
1.00 · 16.7%
In
2.00 · 33.3%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.2653
eV/atom
Corrected total energy
-24.7079
eV
Raw total energy
-24.7079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0667
Total magnetisation
0.0112
μB

Additional Information

Prototype ID

AB2C3_174_spg44

Decomposition

CeInBi2 Bi In

Computed at

2025-04-13 16:07:10

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: agm017337961).

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 agm017337961
data_agm017337961
_cell_length_a     4.66631
_cell_length_b     4.66631
_cell_length_c     8.29777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.67948
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.68881 1.00000
  In2 In 0.00000 0.50000 0.31119 1.00000
  Bi1 Bi 0.50000 0.00000 0.31432 1.00000
  Bi2 Bi 0.00000 0.50000 0.68568 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
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