Navigation

HEAS Data Platform · Materials Science Database

Pu2Cl5

Alexandria ALEX

Alex-ID: agm078298402 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Cl5
Alex-ID
agm078298402
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.12
ų
Cell a
7.7102
Å
Cell b
7.7102
Å
Cell c
7.4758
Å
α angle
67.17
°
β angle
112.83
°
γ angle
146.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Cl5
Pu
2.00 · 28.6%
Cl
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3390
eV/atom
Corrected total energy
-51.3058
eV
Raw total energy
-51.3058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
24.2604
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

Pu2Cl5

Computed at

2025-01-09 02:16:21

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: agm078298402).

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 agm078298402
data_agm078298402
_cell_length_a     7.71025
_cell_length_b     7.71025
_cell_length_c     7.47581
_cell_angle_alpha  67.17385
_cell_angle_beta   112.82615
_cell_angle_gamma  146.69614
_cell_volume       223.12282
_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 0.80040 0.19960 0.78079 1.00000
  Pu2 Pu 0.19960 0.80040 0.21921 1.00000
  Cl1 Cl 0.35616 0.64384 0.60257 1.00000
  Cl2 Cl 0.64384 0.35616 0.39743 1.00000
  Cl3 Cl 0.81327 0.18673 0.18066 1.00000
  Cl4 Cl 0.18673 0.81327 0.81934 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
Get direct link