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CaPuIO2

Alexandria ALEX

Alex-ID: agm005010304 · Space group: P2_1/m (#11)

Basic Information

Formula
CaPuIO2
Alex-ID
agm005010304
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
232.56
ų
Cell a
4.2225
Å
Cell b
7.1177
Å
Cell c
8.0068
Å
α angle
104.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPuIO2
Ca
2.00 · 20.0%
Pu
2.00 · 20.0%
I
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-2.8394
eV/atom
Corrected total energy
-83.9952
eV
Raw total energy
-81.1860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
14.3634
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2_1963_spg11

Decomposition

Pu2O3 CaO CaI2

Computed at

2022-07-04 20:33:21.132228

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: agm005010304).

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 agm005010304
data_agm005010304
_cell_length_a     4.22251
_cell_length_b     7.11772
_cell_length_c     8.00676
_cell_angle_alpha  104.88571
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.56448
_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 0.25000 0.64058 0.91362 1.00000
  Ca2 Ca 0.75000 0.35942 0.08638 1.00000
  Pu1 Pu 0.25000 0.64742 0.40594 1.00000
  Pu2 Pu 0.75000 0.35258 0.59406 1.00000
  I1 I 0.25000 0.03367 0.75928 1.00000
  I2 I 0.75000 0.96633 0.24072 1.00000
  O1 O 0.75000 0.52661 0.39158 1.00000
  O2 O 0.25000 0.47339 0.60842 1.00000
  O3 O 0.75000 0.51022 0.86487 1.00000
  O4 O 0.25000 0.48978 0.13513 1.00000
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