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PuPbClO2

Alexandria ALEX

Alex-ID: agm005010317 · Space group: P2_1/m (#11)

Basic Information

Formula
PuPbClO2
Alex-ID
agm005010317
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
217.38
ų
Cell a
3.9679
Å
Cell b
6.9042
Å
Cell c
8.4288
Å
α angle
109.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPbClO2
Pu
2.00 · 20.0%
Pb
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1926
eV/atom
Formation energy
-2.4401
eV/atom
Corrected total energy
-82.8224
eV
Raw total energy
-80.0132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
17.8385
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2_1753_spg11

Decomposition

PbCl2 PuO2 Pb

Computed at

2022-07-04 20:46:38.816129

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: agm005010317).

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 agm005010317
data_agm005010317
_cell_length_a     3.96794
_cell_length_b     6.90419
_cell_length_c     8.42878
_cell_angle_alpha  109.70781
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.38419
_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 0.25000 0.66819 0.92651 1.00000
  Pu2 Pu 0.75000 0.33181 0.07349 1.00000
  Pb1 Pb 0.25000 0.68686 0.43507 1.00000
  Pb2 Pb 0.75000 0.31314 0.56493 1.00000
  Cl1 Cl 0.25000 0.04505 0.83344 1.00000
  Cl2 Cl 0.75000 0.95495 0.16656 1.00000
  O1 O 0.75000 0.48611 0.36714 1.00000
  O2 O 0.25000 0.51389 0.63286 1.00000
  O3 O 0.75000 0.49757 0.88051 1.00000
  O4 O 0.25000 0.50243 0.11949 1.00000
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