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Ca2PuPbO8

Alexandria ALEX

Alex-ID: agm004906409 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2PuPbO8
Alex-ID
agm004906409
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
182.78
ų
Cell a
5.0551
Å
Cell b
5.0730
Å
Cell c
7.1439
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PuPbO8
Ca
2.00 · 16.7%
Pu
1.00 · 8.3%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-2.5164
eV/atom
Corrected total energy
-91.9068
eV
Raw total energy
-86.2885
eV

Electronic Structure

Indirect band gap
0.3324
eV
Direct band gap
0.3805
eV
DOS at Fermi level
0.6512
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

CaPbO3 CaO8 CaPuO4 PbO2

Computed at

2023-01-01 22:25:21.998624

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: agm004906409).

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 agm004906409
data_agm004906409
_cell_length_a     5.05510
_cell_length_b     5.07300
_cell_length_c     7.14385
_cell_angle_alpha  90.00048
_cell_angle_beta   89.99997
_cell_angle_gamma  93.90006
_cell_volume       182.77629
_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 0.50001 0.50001 0.74899 1.00000
  Ca2 Ca 0.49999 0.49999 0.25101 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.17709 0.82006 0.21281 1.00000
  O2 O 0.71900 0.72317 0.00001 1.00000
  O3 O 0.82292 0.17996 0.21281 1.00000
  O4 O 0.82291 0.17994 0.78719 1.00000
  O5 O 0.28100 0.27683 0.99999 1.00000
  O6 O 0.17708 0.82004 0.78719 1.00000
  O7 O 0.71029 0.71292 0.49999 1.00000
  O8 O 0.28971 0.28708 0.50001 1.00000
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