Navigation

HEAS Data Platform · Materials Science Database

PuInCl6

Alexandria ALEX

Alex-ID: agm005807737 · Space group: C2/m (#12)

Basic Information

Formula
PuInCl6
Alex-ID
agm005807737
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.77
ų
Cell a
6.5913
Å
Cell b
6.9665
Å
Cell c
6.9665
Å
α angle
123.28
°
β angle
97.63
°
γ angle
97.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuInCl6
Pu
1.00 · 12.5%
In
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-1.8892
eV/atom
Corrected total energy
-39.7384
eV
Raw total energy
-39.7384
eV

Electronic Structure

Indirect band gap
0.0219
eV
Direct band gap
0.0569
eV
DOS at Fermi level
8.1970
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC6_23_spg12

Decomposition

InCl3 PuCl3

Computed at

2023-07-24 17:48:15.342047

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: agm005807737).

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 agm005807737
data_agm005807737
_cell_length_a     6.59128
_cell_length_b     6.96655
_cell_length_c     6.96655
_cell_angle_alpha  123.27928
_cell_angle_beta   97.63120
_cell_angle_gamma  97.63121
_cell_volume       256.76941
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.73639 0.58823 0.87512 1.00000
  Cl2 Cl 0.73639 0.87512 0.58823 1.00000
  Cl3 Cl 0.26361 0.12488 0.41177 1.00000
  Cl4 Cl 0.26361 0.41177 0.12488 1.00000
  Cl5 Cl 0.74154 0.25191 0.25191 1.00000
  Cl6 Cl 0.25846 0.74809 0.74809 1.00000
Get direct link