Navigation

HEAS Data Platform · Materials Science Database

Cs2Dy(PuSe3)2

Alexandria ALEX

Alex-ID: agm004585232 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Dy(PuSe3)2
Alex-ID
agm004585232
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.25
ų
Cell a
7.2968
Å
Cell b
7.2968
Å
Cell c
8.8835
Å
α angle
97.78
°
β angle
97.78
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Dy(PuSe3)2
Cs
2.00 · 18.2%
Dy
1.00 · 9.1%
Pu
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.5229
eV/atom
Corrected total energy
-72.6761
eV
Raw total energy
-72.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
19.5509
Total magnetisation
-9.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs3Dy7Se12 CsSe2 CsDySe2 Cs2(PuSe2)3

Computed at

2022-06-24 22:00:34.372224

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: agm004585232).

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 agm004585232
data_agm004585232
_cell_length_a     7.29680
_cell_length_b     7.29680
_cell_length_c     8.88350
_cell_angle_alpha  97.77607
_cell_angle_beta   97.77607
_cell_angle_gamma  120.02037
_cell_volume       394.24553
_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
  Cs1 Cs 0.83432 0.16568 0.00000 1.00000
  Cs2 Cs 0.16568 0.83432 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.33358 0.66642 0.50000 1.00000
  Pu2 Pu 0.66642 0.33358 0.50000 1.00000
  Se1 Se 0.72442 0.72442 0.68036 1.00000
  Se2 Se 0.05916 0.39490 0.68040 1.00000
  Se3 Se 0.27558 0.27558 0.31964 1.00000
  Se4 Se 0.39490 0.05916 0.68040 1.00000
  Se5 Se 0.94084 0.60510 0.31960 1.00000
  Se6 Se 0.60510 0.94084 0.31960 1.00000
Get direct link