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PuTl4Sb3Se8

Alexandria ALEX

Alex-ID: agm045985885 · Space group: R-3m (#166)

Basic Information

Formula
PuTl4Sb3Se8
Alex-ID
agm045985885
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
474.81
ų
Cell a
9.0546
Å
Cell b
9.0546
Å
Cell c
9.0546
Å
α angle
55.88
°
β angle
55.88
°
γ angle
55.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl4Sb3Se8
Pu
1.00 · 6.3%
Tl
4.00 · 25.0%
Sb
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.5271
eV/atom
Corrected total energy
-72.5228
eV
Raw total energy
-72.5228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3695
Total magnetisation
4.9652
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TlSbSe2 PuTlSe2

Computed at

2025-04-01 19:34:39

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: agm045985885).

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 agm045985885
data_agm045985885
_cell_length_a     9.05458
_cell_length_b     9.05458
_cell_length_c     9.05458
_cell_angle_alpha  55.88166
_cell_angle_beta   55.88166
_cell_angle_gamma  55.88166
_cell_volume       474.80668
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.73612 0.23599 0.23599 1.00000
  Se2 Se 0.23599 0.73612 0.23599 1.00000
  Se3 Se 0.26302 0.26302 0.26302 1.00000
  Se4 Se 0.23599 0.23599 0.73612 1.00000
  Se5 Se 0.76401 0.76401 0.26388 1.00000
  Se6 Se 0.73698 0.73698 0.73698 1.00000
  Se7 Se 0.76401 0.26388 0.76401 1.00000
  Se8 Se 0.26388 0.76401 0.76401 1.00000
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