Navigation

HEAS Data Platform · Materials Science Database

Ca2PuPdO6

Alexandria ALEX

Alex-ID: agm004986540 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2PuPdO6
Alex-ID
agm004986540
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.86
ų
Cell a
5.3053
Å
Cell b
5.6057
Å
Cell c
6.2293
Å
α angle
116.74
°
β angle
114.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PuPdO6
Ca
2.00 · 20.0%
Pu
1.00 · 10.0%
Pd
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-2.7896
eV/atom
Corrected total energy
-81.1741
eV
Raw total energy
-76.9603
eV

Electronic Structure

Indirect band gap
0.1538
eV
Direct band gap
0.1922
eV
DOS at Fermi level
1.8695
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_587_spg5

Decomposition

CaPd3O4 CaPuO4 Ca3PuO6

Computed at

2022-07-29 08:59:37.394967

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: agm004986540).

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 agm004986540
data_agm004986540
_cell_length_a     5.30534
_cell_length_b     5.60566
_cell_length_c     6.22930
_cell_angle_alpha  116.73999
_cell_angle_beta   114.93156
_cell_angle_gamma  90.00000
_cell_volume       145.85637
_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 0.19355 0.24681 0.49362 1.00000
  Ca2 Ca 0.80645 0.75319 0.50638 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  O1 O 0.32528 0.67828 0.35656 1.00000
  O2 O 0.17577 0.15589 0.82652 1.00000
  O3 O 0.82423 0.32937 0.17348 1.00000
  O4 O 0.17577 0.67063 0.82652 1.00000
  O5 O 0.82423 0.84411 0.17348 1.00000
  O6 O 0.67472 0.32172 0.64344 1.00000
Get direct link