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Ce3Y2Bi5

Alexandria ALEX

Alex-ID: agm045455706 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Y2Bi5
Alex-ID
agm045455706
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.24
ų
Cell a
7.8785
Å
Cell b
7.8785
Å
Cell c
11.1613
Å
α angle
61.93
°
β angle
118.07
°
γ angle
146.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Y2Bi5
Ce
3.00 · 30.0%
Y
2.00 · 20.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.8341
eV/atom
Corrected total energy
-58.4732
eV
Raw total energy
-58.4732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
19.9173
Total magnetisation
2.5818
μB

Additional Information

Prototype ID

A2B3C5_199_spg12

Decomposition

CeYBi2 CeBi

Computed at

2024-12-06 10:51:33

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: agm045455706).

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 agm045455706
data_agm045455706
_cell_length_a     7.87849
_cell_length_b     7.87849
_cell_length_c     11.16131
_cell_angle_alpha  61.92789
_cell_angle_beta   118.07211
_cell_angle_gamma  146.35647
_cell_volume       334.23623
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.40080 0.59920 0.10361 1.00000
  Ce3 Ce 0.59920 0.40080 0.89639 1.00000
  Y1 Y 0.19837 0.80163 0.29919 1.00000
  Y2 Y 0.80163 0.19837 0.70081 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.39584 0.60416 0.59712 1.00000
  Bi3 Bi 0.60416 0.39584 0.40288 1.00000
  Bi4 Bi 0.79694 0.20306 0.20112 1.00000
  Bi5 Bi 0.20306 0.79694 0.79888 1.00000
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