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CsLiPuBr6

Alexandria ALEX

Alex-ID: agm063574881 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsLiPuBr6
Alex-ID
agm063574881
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
370.55
ų
Cell a
7.2005
Å
Cell b
7.2005
Å
Cell c
8.2527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiPuBr6
Cs
1.00 · 11.1%
Li
1.00 · 11.1%
Pu
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.4862
eV/atom
Corrected total energy
-40.5150
eV
Raw total energy
-40.5150
eV

Electronic Structure

Indirect band gap
0.3057
eV
Direct band gap
0.3067
eV
DOS at Fermi level
5.5818
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_651_spg5

Decomposition

PuBr4 Cs2PuBr6 LiBr

Computed at

2024-12-08 14:55:36

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: agm063574881).

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 agm063574881
data_agm063574881
_cell_length_a     7.20048
_cell_length_b     7.20048
_cell_length_c     8.25267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       370.55099
_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 0.66667 0.33333 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.33333 0.66667 0.50000 1.00000
  Br1 Br 0.66457 0.69987 0.30768 1.00000
  Br2 Br 0.03531 0.69987 0.69232 1.00000
  Br3 Br 0.30013 0.33543 0.69232 1.00000
  Br4 Br 0.66457 0.96469 0.69232 1.00000
  Br5 Br 0.03531 0.33543 0.30768 1.00000
  Br6 Br 0.30013 0.96469 0.30768 1.00000
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