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Ce3(PuBi)2

Alexandria ALEX

Alex-ID: agm005559632 · Space group: I2_13 (#199)

Basic Information

Formula
Ce3(PuBi)2
Alex-ID
agm005559632
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
442.60
ų
Cell a
8.3153
Å
Cell b
8.3153
Å
Cell c
8.3153
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(PuBi)2
Ce
6.00 · 42.9%
Pu
4.00 · 28.6%
Bi
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3454
eV/atom
Formation energy
-0.1317
eV/atom
Corrected total energy
-110.2986
eV
Raw total energy
-110.2986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.7310
Total magnetisation
32.1474
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

Ce6PuBi2 Pu CeBi

Computed at

2023-06-05 06:39:49.548494

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: agm005559632).

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 agm005559632
data_agm005559632
_cell_length_a     8.31530
_cell_length_b     8.31530
_cell_length_c     8.31530
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       442.60051
_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 0.68501 0.75000 0.93501 1.00000
  Ce2 Ce 0.81499 0.25000 0.56499 1.00000
  Ce3 Ce 0.06499 0.31499 0.25000 1.00000
  Ce4 Ce 0.43501 0.18501 0.75000 1.00000
  Ce5 Ce 0.25000 0.93501 0.18501 1.00000
  Ce6 Ce 0.75000 0.56499 0.31499 1.00000
  Pu1 Pu 0.00000 0.00000 0.81025 1.00000
  Pu2 Pu 0.50000 0.81025 0.50000 1.00000
  Pu3 Pu 0.18975 0.68975 0.68975 1.00000
  Pu4 Pu 0.31025 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.40873 1.00000
  Bi2 Bi 0.50000 0.40873 0.50000 1.00000
  Bi3 Bi 0.59127 0.09127 0.09127 1.00000
  Bi4 Bi 0.90873 0.50000 0.00000 1.00000
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