Navigation

HEAS Data Platform · Materials Science Database

CaPuMg2O6

Alexandria ALEX

Alex-ID: agm004953285 · Space group: R3 (#146)

Basic Information

Formula
CaPuMg2O6
Alex-ID
agm004953285
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
127.26
ų
Cell a
5.4708
Å
Cell b
5.4707
Å
Cell c
5.8389
Å
α angle
62.06
°
β angle
62.05
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPuMg2O6
Ca
1.00 · 10.0%
Pu
1.00 · 10.0%
Mg
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-3.1099
eV/atom
Corrected total energy
-80.3711
eV
Raw total energy
-76.1574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
7.8943
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CaPuO4 MgO

Computed at

2022-07-30 14:47:42.512679

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: agm004953285).

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 agm004953285
data_agm004953285
_cell_length_a     5.47078
_cell_length_b     5.47067
_cell_length_c     5.83886
_cell_angle_alpha  62.05848
_cell_angle_beta   62.05477
_cell_angle_gamma  59.99264
_cell_volume       127.26247
_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 0.80470 0.80473 0.58581 1.00000
  Pu1 Pu 0.32043 0.32043 0.03873 1.00000
  Mg1 Mg 0.52711 0.52717 0.41848 1.00000
  Mg2 Mg 0.01370 0.01374 0.95905 1.00000
  O1 O 0.60027 0.23925 0.23974 1.00000
  O2 O 0.23922 0.92073 0.23974 1.00000
  O3 O 0.92074 0.60017 0.23978 1.00000
  O4 O 0.37445 0.71580 0.76462 1.00000
  O5 O 0.71578 0.14507 0.76470 1.00000
  O6 O 0.14520 0.37451 0.76455 1.00000
Get direct link