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CePr2PuSe4

Alexandria ALEX

Alex-ID: agm045007214 · Space group: Imma (#74)

Basic Information

Formula
CePr2PuSe4
Alex-ID
agm045007214
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
425.52
ų
Cell a
8.4430
Å
Cell b
8.4430
Å
Cell c
8.4430
Å
α angle
120.13
°
β angle
119.88
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2PuSe4
Ce
2.00 · 12.5%
Pr
4.00 · 25.0%
Pu
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.7698
eV/atom
Corrected total energy
-115.9085
eV
Raw total energy
-115.9085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
28.5780
Total magnetisation
13.2599
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

Ce3PrSe4 Ce2Pr3Se5 Pr2Pu3Se5

Computed at

2024-12-04 11:19:06

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: agm045007214).

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 agm045007214
data_agm045007214
_cell_length_a     8.44296
_cell_length_b     8.44296
_cell_length_c     8.44296
_cell_angle_alpha  120.13027
_cell_angle_beta   119.88410
_cell_angle_gamma  89.98769
_cell_volume       425.51981
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.74100 0.24814 0.49286 1.00000
  Se2 Se 0.25528 0.24814 0.00714 1.00000
  Se3 Se 0.74472 0.75186 0.99286 1.00000
  Se4 Se 0.25900 0.75186 0.50714 1.00000
  Se5 Se 0.25352 0.75708 0.00356 1.00000
  Se6 Se 0.25352 0.24996 0.49644 1.00000
  Se7 Se 0.74648 0.75004 0.50356 1.00000
  Se8 Se 0.74648 0.24292 0.99644 1.00000
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