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Ca3PuO6

Alexandria ALEX

Alex-ID: agm011542042 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ca3PuO6
Alex-ID
agm011542042
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
285.47
ų
Cell a
5.9785
Å
Cell b
5.7254
Å
Cell c
10.1473
Å
α angle
55.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3PuO6
Ca
6.00 · 30.0%
Pu
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-3.3289
eV/atom
Corrected total energy
-166.7522
eV
Raw total energy
-158.3248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
15.1877
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C6_1957_spg14

Decomposition

Ca3PuO6

Computed at

2024-04-09 22:47:38.168516

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: agm011542042).

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 agm011542042
data_agm011542042
_cell_length_a     5.97850
_cell_length_b     5.72539
_cell_length_c     10.14730
_cell_angle_alpha  55.27362
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.46771
_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 0.44557 0.25803 0.25812 1.00000
  Ca2 Ca 0.55443 0.74197 0.74188 1.00000
  Ca3 Ca 0.94557 0.74197 0.24188 1.00000
  Ca4 Ca 0.05443 0.25803 0.75812 1.00000
  Ca5 Ca 0.50000 0.00000 0.00000 1.00000
  Ca6 Ca 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  O1 O 0.82075 0.26347 0.94513 1.00000
  O2 O 0.32075 0.73653 0.55487 1.00000
  O3 O 0.17925 0.73653 0.05487 1.00000
  O4 O 0.67925 0.26347 0.44513 1.00000
  O5 O 0.28363 0.40413 0.91767 1.00000
  O6 O 0.78363 0.59587 0.58233 1.00000
  O7 O 0.71637 0.59587 0.08233 1.00000
  O8 O 0.21637 0.40413 0.41767 1.00000
  O9 O 0.06853 0.14022 0.23132 1.00000
  O10 O 0.56853 0.85978 0.26868 1.00000
  O11 O 0.93147 0.85978 0.76868 1.00000
  O12 O 0.43147 0.14022 0.73132 1.00000
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