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CaPuCd2O6

Alexandria ALEX

Alex-ID: agm004948835 · Space group: R3 (#146)

Basic Information

Formula
CaPuCd2O6
Alex-ID
agm004948835
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
145.88
ų
Cell a
5.7471
Å
Cell b
5.7470
Å
Cell c
6.0846
Å
α angle
61.82
°
β angle
61.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPuCd2O6
Ca
1.00 · 10.0%
Pu
1.00 · 10.0%
Cd
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-2.4640
eV/atom
Corrected total energy
-72.5705
eV
Raw total energy
-68.3567
eV

Electronic Structure

Indirect band gap
0.0037
eV
Direct band gap
0.0294
eV
DOS at Fermi level
6.9828
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CaPuO4 CdO

Computed at

2022-07-29 09:48:59.685288

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: agm004948835).

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 agm004948835
data_agm004948835
_cell_length_a     5.74709
_cell_length_b     5.74699
_cell_length_c     6.08463
_cell_angle_alpha  61.81655
_cell_angle_beta   61.81591
_cell_angle_gamma  59.99877
_cell_volume       145.87980
_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 0.81353 0.81352 0.55942 1.00000
  Pu1 Pu 0.32124 0.32124 0.03628 1.00000
  Cd1 Cd 0.53503 0.53499 0.39497 1.00000
  Cd2 Cd 0.02741 0.02745 0.91770 1.00000
  O1 O 0.57375 0.21382 0.25473 1.00000
  O2 O 0.21384 0.95770 0.25475 1.00000
  O3 O 0.95770 0.57374 0.25473 1.00000
  O4 O 0.42197 0.68195 0.78089 1.00000
  O5 O 0.68196 0.11522 0.78085 1.00000
  O6 O 0.11518 0.42197 0.78089 1.00000
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