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CaLaPuO6

Alexandria ALEX

Alex-ID: agm005083552 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
CaLaPuO6
Alex-ID
agm005083552
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
286.38
ų
Cell a
5.7804
Å
Cell b
5.7804
Å
Cell c
9.8970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaPuO6
Ca
2.00 · 11.1%
La
2.00 · 11.1%
Pu
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-3.3328
eV/atom
Corrected total energy
-162.0123
eV
Raw total energy
-153.5848
eV

Electronic Structure

Indirect band gap
1.0195
eV
Direct band gap
1.0208
eV
DOS at Fermi level
-0.1451
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

LaO2 Ca3PuO6 LaPuO5

Computed at

2022-08-09 07:08:30.244473

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: agm005083552).

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 agm005083552
data_agm005083552
_cell_length_a     5.78039
_cell_length_b     5.78039
_cell_length_c     9.89695
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       286.38232
_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 0.33333 0.66667 0.25000 1.00000
  Ca2 Ca 0.66667 0.33333 0.75000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.66667 0.33333 0.25000 1.00000
  Pu2 Pu 0.33333 0.66667 0.75000 1.00000
  O1 O 0.66802 0.62536 0.13748 1.00000
  O2 O 0.95734 0.33198 0.13748 1.00000
  O3 O 0.33198 0.95734 0.63748 1.00000
  O4 O 0.04266 0.66802 0.86252 1.00000
  O5 O 0.37464 0.33198 0.36252 1.00000
  O6 O 0.95734 0.62536 0.36252 1.00000
  O7 O 0.62536 0.95734 0.86252 1.00000
  O8 O 0.66802 0.04266 0.36252 1.00000
  O9 O 0.04266 0.37464 0.63748 1.00000
  O10 O 0.37464 0.04266 0.13748 1.00000
  O11 O 0.62536 0.66802 0.63748 1.00000
  O12 O 0.33198 0.37464 0.86252 1.00000
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