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PuTl3(BiSe3)2

Alexandria ALEX

Alex-ID: agm027090558 · Space group: C2/m (#12)

Basic Information

Formula
PuTl3(BiSe3)2
Alex-ID
agm027090558
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.21
ų
Cell a
10.0869
Å
Cell b
10.0869
Å
Cell c
9.1195
Å
α angle
72.46
°
β angle
107.54
°
γ angle
155.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl3(BiSe3)2
Pu
1.00 · 8.3%
Tl
3.00 · 25.0%
Bi
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.6587
eV/atom
Corrected total energy
-58.0401
eV
Raw total energy
-58.0401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
11.9370
Total magnetisation
5.0066
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

TlBiSe2 PuTlSe2

Computed at

2025-03-09 07:01:12

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: agm027090558).

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 agm027090558
data_agm027090558
_cell_length_a     10.08692
_cell_length_b     10.08692
_cell_length_c     9.11947
_cell_angle_alpha  72.46296
_cell_angle_beta   107.53704
_cell_angle_gamma  155.41527
_cell_volume       367.21382
_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
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.83352 0.16648 0.66704 1.00000
  Tl3 Tl 0.16648 0.83352 0.33296 1.00000
  Bi1 Bi 0.83339 0.16661 0.16880 1.00000
  Bi2 Bi 0.16661 0.83339 0.83120 1.00000
  Se1 Se 0.34279 0.65721 0.40091 1.00000
  Se2 Se 0.67499 0.32501 0.06314 1.00000
  Se3 Se 0.65721 0.34279 0.59909 1.00000
  Se4 Se 0.00685 0.99315 0.72145 1.00000
  Se5 Se 0.99315 0.00685 0.27855 1.00000
  Se6 Se 0.32501 0.67499 0.93686 1.00000
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