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PuThBi

Alexandria ALEX

Alex-ID: agm005665872 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PuThBi
Alex-ID
agm005665872
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
183.57
ų
Cell a
4.4559
Å
Cell b
4.4609
Å
Cell c
9.2354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuThBi
Pu
2.00 · 33.3%
Th
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.3054
eV/atom
Corrected total energy
-53.1030
eV
Raw total energy
-53.1030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
16.6632
Total magnetisation
-12.0691
μB

Additional Information

Prototype ID

ABC_9911_spg59

Decomposition

Th2Bi Th3Bi4 Pu

Computed at

2023-06-17 01:25:42.271326

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: agm005665872).

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 agm005665872
data_agm005665872
_cell_length_a     4.45590
_cell_length_b     4.46085
_cell_length_c     9.23545
_cell_angle_alpha  89.99660
_cell_angle_beta   90.00062
_cell_angle_gamma  90.00003
_cell_volume       183.57390
_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 0.75000 0.75001 0.99982 1.00000
  Pu2 Pu 0.25000 0.24999 0.00018 1.00000
  Th1 Th 0.25001 0.74997 0.63312 1.00000
  Th2 Th 0.74999 0.25003 0.36688 1.00000
  Bi1 Bi 0.75000 0.25000 0.72839 1.00000
  Bi2 Bi 0.25000 0.75000 0.27161 1.00000
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