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CaPuO5

Alexandria ALEX

Alex-ID: agm005728343 · Space group: C2/c (#15)

Basic Information

Formula
CaPuO5
Alex-ID
agm005728343
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.99
ų
Cell a
6.5314
Å
Cell b
5.7107
Å
Cell c
8.2138
Å
α angle
111.04
°
β angle
90.00
°
γ angle
124.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPuO5
Ca
2.00 · 14.3%
Pu
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-2.8533
eV/atom
Corrected total energy
-122.1958
eV
Raw total energy
-115.1729
eV

Electronic Structure

Indirect band gap
0.4831
eV
Direct band gap
0.4866
eV
DOS at Fermi level
-0.4620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_459_spg15

Decomposition

CaPuO4 PuO3 CaO10

Computed at

2023-07-14 20:21:49.938893

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: agm005728343).

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 agm005728343
data_agm005728343
_cell_length_a     6.53145
_cell_length_b     5.71073
_cell_length_c     8.21382
_cell_angle_alpha  111.03913
_cell_angle_beta   89.99998
_cell_angle_gamma  124.87984
_cell_volume       225.98675
_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
  Ca1 Ca 0.45447 1.00000 0.25000 1.00000
  Ca2 Ca 0.54553 0.00000 0.75000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  O1 O 0.21193 0.44225 0.11233 1.00000
  O2 O 0.71601 0.01149 0.46478 1.00000
  O3 O 0.23032 0.44225 0.61233 1.00000
  O4 O 0.09628 0.00000 0.25000 1.00000
  O5 O 0.70451 0.98851 0.03522 1.00000
  O6 O 0.29549 0.01149 0.96478 1.00000
  O7 O 0.90372 1.00000 0.75000 1.00000
  O8 O 0.76968 0.55775 0.38767 1.00000
  O9 O 0.28399 0.98851 0.53522 1.00000
  O10 O 0.78807 0.55775 0.88767 1.00000
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