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CePu3Se4

Alexandria ALEX

Alex-ID: agm014658941 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
CePu3Se4
Alex-ID
agm014658941
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
204.77
ų
Cell a
4.1702
Å
Cell b
5.8936
Å
Cell c
8.3317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu3Se4
Ce
1.00 · 12.5%
Pu
3.00 · 37.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.5976
eV/atom
Corrected total energy
-75.6729
eV
Raw total energy
-75.6729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
32.7999
Total magnetisation
18.3020
μB

Additional Information

Prototype ID

AB3C4_1795_spg1

Decomposition

CePu7Se8 CePu2Se3

Computed at

2024-10-16 08:58:06.072030

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: agm014658941).

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 agm014658941
data_agm014658941
_cell_length_a     4.17022
_cell_length_b     5.89357
_cell_length_c     8.33165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.77103
_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 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.24948 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.75052 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.00000 0.00000 0.74479 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.25521 1.00000
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