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Pu4HCl8

Alexandria ALEX

Alex-ID: agm097661122 · Space group: P-3m1 (#164)

Basic Information

Formula
Pu4HCl8
Alex-ID
agm097661122
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
338.68
ų
Cell a
8.9595
Å
Cell b
8.9595
Å
Cell c
4.8719
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4HCl8
Pu
4.00 · 30.8%
H
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
-1.9241
eV/atom
Corrected total energy
-95.6112
eV
Raw total energy
-95.6112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.2014
Total magnetisation
23.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Pu2H5 Pu2Cl5 Pu

Computed at

2025-06-16 02:11:12

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: agm097661122).

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 agm097661122
data_agm097661122
_cell_length_a     8.95947
_cell_length_b     8.95947
_cell_length_c     4.87187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       338.68155
_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 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Pu4 Pu 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17139 0.34279 0.25442 1.00000
  Cl2 Cl 0.17139 0.82861 0.25442 1.00000
  Cl3 Cl 0.66667 0.33333 0.23773 1.00000
  Cl4 Cl 0.65721 0.82861 0.25442 1.00000
  Cl5 Cl 0.34279 0.17139 0.74558 1.00000
  Cl6 Cl 0.33333 0.66667 0.76227 1.00000
  Cl7 Cl 0.82861 0.17139 0.74558 1.00000
  Cl8 Cl 0.82861 0.65721 0.74558 1.00000
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