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Pu5TlBi6

Alexandria ALEX

Alex-ID: agm006111814 · Space group: P2/m (#10)

Basic Information

Formula
Pu5TlBi6
Alex-ID
agm006111814
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
358.31
ų
Cell a
3.3758
Å
Cell b
18.2873
Å
Cell c
9.8807
Å
α angle
140.63
°
β angle
70.14
°
γ angle
111.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5TlBi6
Tl
1.00 · 8.3%
Bi
6.00 · 50.0%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.2939
eV/atom
Corrected total energy
-100.8386
eV
Raw total energy
-100.8386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
52.8244
Total magnetisation
-5.7050
μB

Additional Information

Prototype ID

AB5C6_167_spg10

Decomposition

PuBi2 Tl PuBi

Computed at

2023-09-12 15:33:08.298810

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: agm006111814).

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 agm006111814
data_agm006111814
_cell_length_a     3.37579
_cell_length_b     18.28732
_cell_length_c     9.88067
_cell_angle_alpha  140.62757
_cell_angle_beta   70.13547
_cell_angle_gamma  111.53303
_cell_volume       358.30819
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.23727 0.09624 0.45443 1.00000
  Bi2 Bi 0.75979 0.58846 0.91748 1.00000
  Bi3 Bi 0.74296 0.26106 0.27821 1.00000
  Bi4 Bi 0.25704 0.73894 0.72179 1.00000
  Bi5 Bi 0.24021 0.41154 0.08252 1.00000
  Bi6 Bi 0.76273 0.90376 0.54557 1.00000
  Pu1 Pu 0.46367 0.15747 0.85039 1.00000
  Pu2 Pu 0.99516 0.33917 0.68178 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.00484 0.66083 0.31822 1.00000
  Pu5 Pu 0.53633 0.84253 0.14961 1.00000
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