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Pu(CdBi2)2

Alexandria ALEX

Alex-ID: agm005991875 · Space group: Cmmm (#65)

Basic Information

Formula
Pu(CdBi2)2
Alex-ID
agm005991875
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
212.02
ų
Cell a
4.7917
Å
Cell b
6.6662
Å
Cell c
6.6662
Å
α angle
95.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CdBi2)2
Cd
2.00 · 28.6%
Bi
4.00 · 57.1%
Pu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.0925
eV/atom
Corrected total energy
-32.3506
eV
Raw total energy
-32.3506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
13.1575
Total magnetisation
5.4695
μB

Additional Information

Prototype ID

AB2C4_1729_spg10

Decomposition

PuCdBi2 Bi Cd

Computed at

2023-09-05 19:50:52

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: agm005991875).

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 agm005991875
data_agm005991875
_cell_length_a     4.79170
_cell_length_b     6.66623
_cell_length_c     6.66624
_cell_angle_alpha  95.32475
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.01817
_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
  Cd1 Cd 0.00000 0.75722 0.24278 1.00000
  Cd2 Cd 0.00000 0.24278 0.75722 1.00000
  Bi1 Bi 0.00000 0.76601 0.76601 1.00000
  Bi2 Bi 0.00000 0.23399 0.23399 1.00000
  Bi3 Bi 0.50000 0.00000 0.50000 1.00000
  Bi4 Bi 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
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