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CaPuZnCd3O7

Alexandria ALEX

Alex-ID: agm010976152 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
CaPuZnCd3O7
Alex-ID
agm010976152
Elements
5
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
436.79
ų
Cell a
6.7687
Å
Cell b
6.7687
Å
Cell c
11.0088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPuZnCd3O7
Ca
2.00 · 7.7%
Pu
2.00 · 7.7%
Zn
2.00 · 7.7%
Cd
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.2070
eV/atom
Formation energy
-2.0493
eV/atom
Corrected total energy
-163.4618
eV
Raw total energy
-153.6298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
18.4912
Total magnetisation
7.9530
μB

Additional Information

Prototype ID

ABCD3E7_6_spg186

Decomposition

CaCd2O3 CaCd4O5 ZnO PuO2

Computed at

2024-07-12 19:55:50.845991

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: agm010976152).

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 agm010976152
data_agm010976152
_cell_length_a     6.76866
_cell_length_b     6.76866
_cell_length_c     11.00878
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       436.79232
_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 0.66667 0.33333 0.91953 1.00000
  Ca2 Ca 0.33333 0.66667 0.41953 1.00000
  Pu1 Pu 0.66667 0.33333 0.62476 1.00000
  Pu2 Pu 0.33333 0.66667 0.12476 1.00000
  Zn1 Zn 0.00000 0.00000 0.06861 1.00000
  Zn2 Zn 0.00000 0.00000 0.56861 1.00000
  Cd1 Cd 0.17105 0.82895 0.82072 1.00000
  Cd2 Cd 0.65790 0.82895 0.82072 1.00000
  Cd3 Cd 0.17105 0.34210 0.82072 1.00000
  Cd4 Cd 0.82895 0.17105 0.32072 1.00000
  Cd5 Cd 0.34210 0.17105 0.32072 1.00000
  Cd6 Cd 0.82895 0.65790 0.32072 1.00000
  O1 O 0.53002 0.46998 0.77284 1.00000
  O2 O 0.93996 0.46998 0.77284 1.00000
  O3 O 0.53002 0.06004 0.77284 1.00000
  O4 O 0.46998 0.53002 0.27284 1.00000
  O5 O 0.06004 0.53002 0.27284 1.00000
  O6 O 0.46998 0.93996 0.27284 1.00000
  O7 O 0.16847 0.83153 0.02285 1.00000
  O8 O 0.66306 0.83153 0.02285 1.00000
  O9 O 0.16847 0.33694 0.02285 1.00000
  O10 O 0.83153 0.16847 0.52285 1.00000
  O11 O 0.33694 0.16847 0.52285 1.00000
  O12 O 0.83153 0.66306 0.52285 1.00000
  O13 O 0.00000 0.00000 0.24681 1.00000
  O14 O 0.00000 0.00000 0.74681 1.00000
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