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CeYPuSe3

Alexandria ALEX

Alex-ID: agm050856807 · Space group: P2_1/m (#11)

Basic Information

Formula
CeYPuSe3
Alex-ID
agm050856807
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
302.63
ų
Cell a
7.1773
Å
Cell b
4.1336
Å
Cell c
10.2006
Å
α angle
90.00
°
β angle
89.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeYPuSe3
Ce
2.00 · 16.7%
Y
2.00 · 16.7%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.7206
eV/atom
Corrected total energy
-95.0486
eV
Raw total energy
-95.0486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
28.3247
Total magnetisation
13.7228
μB

Additional Information

Prototype ID

ABCD3_47_spg11

Decomposition

YPuSe2 CeSe

Computed at

2025-01-01 05:55:09

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: agm050856807).

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 agm050856807
data_agm050856807
_cell_length_a     7.17734
_cell_length_b     4.13358
_cell_length_c     10.20061
_cell_angle_alpha  90.00000
_cell_angle_beta   89.91679
_cell_angle_gamma  90.00000
_cell_volume       302.63255
_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 0.25011 0.25000 0.00048 1.00000
  Ce2 Ce 0.74989 0.75000 0.99952 1.00000
  Y1 Y 0.58331 0.25000 0.33546 1.00000
  Y2 Y 0.41669 0.75000 0.66454 1.00000
  Pu1 Pu 0.91668 0.25000 0.66445 1.00000
  Pu2 Pu 0.08332 0.75000 0.33555 1.00000
  Se1 Se 0.08547 0.75000 0.82637 1.00000
  Se2 Se 0.91453 0.25000 0.17363 1.00000
  Se3 Se 0.58077 0.25000 0.82538 1.00000
  Se4 Se 0.41923 0.75000 0.17462 1.00000
  Se5 Se 0.74595 0.75000 0.49930 1.00000
  Se6 Se 0.25405 0.25000 0.50070 1.00000
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