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CeDy2PuSe4

Alexandria ALEX

Alex-ID: agm004826428 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CeDy2PuSe4
Alex-ID
agm004826428
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
198.67
ų
Cell a
4.0964
Å
Cell b
7.1041
Å
Cell c
7.2241
Å
α angle
109.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2PuSe4
Ce
1.00 · 12.5%
Dy
2.00 · 25.0%
Pu
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.7324
eV/atom
Corrected total energy
-57.2947
eV
Raw total energy
-57.2947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
13.0327
Total magnetisation
6.9334
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeDySe2 CeDy4Pu3Se8

Computed at

2022-07-20 12:28:08.976572

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: agm004826428).

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 agm004826428
data_agm004826428
_cell_length_a     4.09639
_cell_length_b     7.10411
_cell_length_c     7.22408
_cell_angle_alpha  109.08510
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.67406
_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
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.25563 0.25996 1.00000
  Se2 Se 0.50000 0.74437 0.74004 1.00000
  Se3 Se 0.00000 0.24955 0.74214 1.00000
  Se4 Se 0.00000 0.75045 0.25786 1.00000
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