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Pu3ThBi2

Alexandria ALEX

Alex-ID: agm071949572 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Pu3ThBi2
Alex-ID
agm071949572
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
181.83
ų
Cell a
6.1932
Å
Cell b
6.1932
Å
Cell c
5.4741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3ThBi2
Pu
3.00 · 50.0%
Th
1.00 · 16.7%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2881
eV/atom
Formation energy
-0.0554
eV/atom
Corrected total energy
-58.5122
eV
Raw total energy
-58.5122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1831
Total magnetisation
19.0756
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

Pu4Bi3 Th3Bi4 Pu

Computed at

2025-04-13 18:40:49

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: agm071949572).

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 agm071949572
data_agm071949572
_cell_length_a     6.19322
_cell_length_b     6.19322
_cell_length_c     5.47405
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       181.83309
_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 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.66667 0.33333 0.00000 1.00000
  Bi2 Bi 0.33333 0.66667 0.00000 1.00000
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