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PuCdBiCl

Alexandria ALEX

Alex-ID: agm005203396 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PuCdBiCl
Alex-ID
agm005203396
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
211.32
ų
Cell a
4.6286
Å
Cell b
4.6286
Å
Cell c
9.8637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCdBiCl
Pu
2.00 · 25.0%
Cd
2.00 · 25.0%
Bi
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.8509
eV/atom
Corrected total energy
-47.5877
eV
Raw total energy
-47.5877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7921
Total magnetisation
11.9290
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

PuCd2Bi PuCdBi2 Pu2Cl5 Cd

Computed at

2022-07-10 10:40:57.071978

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: agm005203396).

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 agm005203396
data_agm005203396
_cell_length_a     4.62861
_cell_length_b     4.62861
_cell_length_c     9.86374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.32120
_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
  Pu1 Pu 0.50000 0.00000 0.68958 1.00000
  Pu2 Pu 0.00000 0.50000 0.31042 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.79296 1.00000
  Bi2 Bi 0.50000 0.00000 0.20704 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  Cl2 Cl 0.50000 0.50000 0.50000 1.00000
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