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PuHCl6

Alexandria ALEX

Alex-ID: agm007359283 · Space group: P-1 (#2)

Basic Information

Formula
PuHCl6
Alex-ID
agm007359283
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
267.99
ų
Cell a
6.8746
Å
Cell b
6.8194
Å
Cell c
7.2379
Å
α angle
109.60
°
β angle
93.52
°
γ angle
119.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHCl6
Pu
1.00 · 12.5%
H
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-1.6083
eV/atom
Corrected total energy
-37.9608
eV
Raw total energy
-37.9608
eV

Electronic Structure

Indirect band gap
0.1447
eV
Direct band gap
0.1661
eV
DOS at Fermi level
7.1715
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC6_241_spg2

Decomposition

PuCl5 HCl

Computed at

2024-04-22 11:14:04.369840

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: agm007359283).

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 agm007359283
data_agm007359283
_cell_length_a     6.87463
_cell_length_b     6.81943
_cell_length_c     7.23788
_cell_angle_alpha  109.59542
_cell_angle_beta   93.51745
_cell_angle_gamma  119.32336
_cell_volume       267.98997
_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
  H1 H 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.39630 0.06918 0.17895 1.00000
  Cl2 Cl 0.10771 0.40656 0.25937 1.00000
  Cl3 Cl 0.80149 0.80201 0.21880 1.00000
  Cl4 Cl 0.89229 0.59344 0.74063 1.00000
  Cl5 Cl 0.60370 0.93082 0.82105 1.00000
  Cl6 Cl 0.19851 0.19799 0.78120 1.00000
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