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CePu2ThSe4

Alexandria ALEX

Alex-ID: agm032143367 · Space group: Imma (#74)

Basic Information

Formula
CePu2ThSe4
Alex-ID
agm032143367
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
409.98
ų
Cell a
8.3382
Å
Cell b
8.3382
Å
Cell c
8.3382
Å
α angle
120.09
°
β angle
119.90
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2ThSe4
Ce
2.00 · 12.5%
Pu
4.00 · 25.0%
Th
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.6075
eV/atom
Corrected total energy
-137.6846
eV
Raw total energy
-137.6846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
40.8735
Total magnetisation
24.2102
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

Ce3PuSe4 Pu3ThSe4 Ce3Pu(ThSe2)4

Computed at

2024-12-04 11:44:27

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: agm032143367).

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 agm032143367
data_agm032143367
_cell_length_a     8.33824
_cell_length_b     8.33824
_cell_length_c     8.33824
_cell_angle_alpha  120.08634
_cell_angle_beta   119.89748
_cell_angle_gamma  90.01408
_cell_volume       409.97747
_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
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Pu4 Pu 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.24601 0.25239 0.99362 1.00000
  Se2 Se 0.75876 0.25239 0.50638 1.00000
  Se3 Se 0.24124 0.74761 0.49362 1.00000
  Se4 Se 0.75399 0.74761 0.00638 1.00000
  Se5 Se 0.24687 0.25165 0.50478 1.00000
  Se6 Se 0.24687 0.74209 0.99522 1.00000
  Se7 Se 0.75313 0.25791 0.00478 1.00000
  Se8 Se 0.75313 0.74835 0.49522 1.00000
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