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Pu(TlSe3)2

Alexandria ALEX

Alex-ID: agm097990435 · Space group: Fmmm (#69)

Basic Information

Formula
Pu(TlSe3)2
Alex-ID
agm097990435
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
251.77
ų
Cell a
5.5309
Å
Cell b
5.5303
Å
Cell c
9.2126
Å
α angle
77.69
°
β angle
77.67
°
γ angle
106.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(TlSe3)2
Pu
1.00 · 11.1%
Tl
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-0.4045
eV/atom
Corrected total energy
-43.6488
eV
Raw total energy
-43.6488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
11.1307
Total magnetisation
3.6350
μB

Additional Information

Prototype ID

AB2C6_716_spg12

Decomposition

PuTl2Se3 Se

Computed at

2025-04-07 06:35:24

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: agm097990435).

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 agm097990435
data_agm097990435
_cell_length_a     5.53087
_cell_length_b     5.53029
_cell_length_c     9.21257
_cell_angle_alpha  77.69273
_cell_angle_beta   77.67233
_cell_angle_gamma  106.87324
_cell_volume       251.77340
_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 0.00000 1.00000
  Tl1 Tl 0.11707 0.11709 0.76484 1.00000
  Tl2 Tl 0.88293 0.88291 0.23516 1.00000
  Se1 Se 0.66742 0.66742 0.66416 1.00000
  Se2 Se 0.33258 0.33258 0.33584 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
  Se4 Se 0.00000 0.50000 0.50000 1.00000
  Se5 Se 0.50000 0.00000 0.00000 1.00000
  Se6 Se 0.50000 0.00000 0.50000 1.00000
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