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Cs2PuSbSe4

Alexandria ALEX

Alex-ID: agm004766053 · Space group: I-4 (#82)

Basic Information

Formula
Cs2PuSbSe4
Alex-ID
agm004766053
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
340.57
ų
Cell a
7.6855
Å
Cell b
7.6855
Å
Cell c
7.6855
Å
α angle
98.77
°
β angle
115.07
°
γ angle
115.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PuSbSe4
Cs
2.00 · 25.0%
Pu
1.00 · 12.5%
Sb
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2141
eV/atom
Formation energy
-0.8802
eV/atom
Corrected total energy
-41.1708
eV
Raw total energy
-41.1708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5182
Total magnetisation
-4.9991
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

Cs3SbSe3 CsSbSe2 Cs2(PuSe2)3 Sb

Computed at

2022-07-20 18:08:30.425493

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: agm004766053).

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 agm004766053
data_agm004766053
_cell_length_a     7.68545
_cell_length_b     7.68545
_cell_length_c     7.68545
_cell_angle_alpha  98.77013
_cell_angle_beta   115.07250
_cell_angle_gamma  115.07250
_cell_volume       340.56565
_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 0.50000 0.75000 0.25000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.25000 0.75000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.58889 0.38033 0.46057 1.00000
  Se2 Se 0.08025 0.20857 0.61967 1.00000
  Se3 Se 0.91975 0.53943 0.12832 1.00000
  Se4 Se 0.41111 0.87168 0.79143 1.00000
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