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Pu4ThSe8

Alexandria ALEX

Alex-ID: agm097669231 · Space group: P-3m1 (#164)

Basic Information

Formula
Pu4ThSe8
Alex-ID
agm097669231
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
417.79
ų
Cell a
8.2947
Å
Cell b
8.2947
Å
Cell c
7.0128
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4ThSe8
Pu
4.00 · 30.8%
Th
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-1.4134
eV/atom
Corrected total energy
-111.0489
eV
Raw total energy
-111.0489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
36.2677
Total magnetisation
20.0019
μB

Additional Information

Prototype ID

AB4C8_540_spg12

Decomposition

ThSe2 Pu3Se4 PuSe2

Computed at

2025-06-18 19:12:14

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: agm097669231).

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 agm097669231
data_agm097669231
_cell_length_a     8.29468
_cell_length_b     8.29468
_cell_length_c     7.01276
_cell_angle_alpha  90.01200
_cell_angle_beta   89.98800
_cell_angle_gamma  120.01434
_cell_volume       417.78805
_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 0.00089 0.00089 0.00000 1.00000
  Pu2 Pu 0.00088 0.50089 0.99998 1.00000
  Pu3 Pu 0.50088 0.50088 0.00000 1.00000
  Pu4 Pu 0.50089 0.00088 0.00002 1.00000
  Th1 Th 0.00093 0.00093 0.50000 1.00000
  Se1 Se 0.83757 0.16418 0.75989 1.00000
  Se2 Se 0.83756 0.67430 0.75991 1.00000
  Se3 Se 0.33427 0.66750 0.79001 1.00000
  Se4 Se 0.32751 0.16420 0.75992 1.00000
  Se5 Se 0.67430 0.83756 0.24009 1.00000
  Se6 Se 0.66750 0.33427 0.20999 1.00000
  Se7 Se 0.16420 0.32751 0.24008 1.00000
  Se8 Se 0.16418 0.83757 0.24011 1.00000
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