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DyPu3(ThSe2)4

Alexandria ALEX

Alex-ID: agm078748675 · Space group: R-3m (#166)

Basic Information

Formula
DyPu3(ThSe2)4
Alex-ID
agm078748675
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
406.83
ų
Cell a
8.3095
Å
Cell b
8.3095
Å
Cell c
8.3095
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu3(ThSe2)4
Dy
1.00 · 6.3%
Pu
3.00 · 18.8%
Th
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.5703
eV/atom
Corrected total energy
-130.3384
eV
Raw total energy
-130.3384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9001
Total magnetisation
16.6144
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

PuTh2Se3 DyPuSe2

Computed at

2025-03-23 08:01:25

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: agm078748675).

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 agm078748675
data_agm078748675
_cell_length_a     8.30948
_cell_length_b     8.30948
_cell_length_c     8.30948
_cell_angle_alpha  60.12322
_cell_angle_beta   60.12322
_cell_angle_gamma  60.12322
_cell_volume       406.83342
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.75482 0.23878 0.75482 1.00000
  Se2 Se 0.24518 0.76122 0.24518 1.00000
  Se3 Se 0.23878 0.75482 0.75482 1.00000
  Se4 Se 0.76122 0.24518 0.24518 1.00000
  Se5 Se 0.75482 0.75482 0.23878 1.00000
  Se6 Se 0.24518 0.24518 0.76122 1.00000
  Se7 Se 0.24645 0.24645 0.24645 1.00000
  Se8 Se 0.75355 0.75355 0.75355 1.00000
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