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Cs3Li(PuSe3)2

Alexandria ALEX

Alex-ID: agm004636775 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Li(PuSe3)2
Alex-ID
agm004636775
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.36
ų
Cell a
7.4369
Å
Cell b
7.4369
Å
Cell c
8.6176
Å
α angle
98.15
°
β angle
98.15
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Li(PuSe3)2
Cs
3.00 · 25.0%
Li
1.00 · 8.3%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-1.2662
eV/atom
Corrected total energy
-69.2853
eV
Raw total energy
-69.2853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
16.1515
Total magnetisation
-8.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Cs2Li2PuSe4 CsSe Cs2(PuSe2)3

Computed at

2022-07-02 03:06:49.037939

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: agm004636775).

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 agm004636775
data_agm004636775
_cell_length_a     7.43692
_cell_length_b     7.43692
_cell_length_c     8.61761
_cell_angle_alpha  98.15075
_cell_angle_beta   98.15075
_cell_angle_gamma  120.10230
_cell_volume       395.36187
_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 0.15874 0.84126 0.50000 1.00000
  Cs2 Cs 0.84126 0.15874 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.33290 0.66710 0.00000 1.00000
  Pu2 Pu 0.66710 0.33290 0.00000 1.00000
  Se1 Se 0.93953 0.58916 0.81705 1.00000
  Se2 Se 0.71257 0.71257 0.17725 1.00000
  Se3 Se 0.06047 0.41084 0.18295 1.00000
  Se4 Se 0.58916 0.93953 0.81705 1.00000
  Se5 Se 0.28743 0.28743 0.82275 1.00000
  Se6 Se 0.41084 0.06047 0.18295 1.00000
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