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CaEr2PuO6

Alexandria ALEX

Alex-ID: agm004954259 · Space group: R3 (#146)

Basic Information

Formula
CaEr2PuO6
Alex-ID
agm004954259
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
148.48
ų
Cell a
5.8175
Å
Cell b
5.8174
Å
Cell c
6.0785
Å
α angle
61.41
°
β angle
61.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr2PuO6
Ca
1.00 · 10.0%
Er
2.00 · 20.0%
Pu
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-3.6971
eV/atom
Corrected total energy
-92.1800
eV
Raw total energy
-87.9663
eV

Electronic Structure

Indirect band gap
0.4601
eV
Direct band gap
0.4744
eV
DOS at Fermi level
0.7310
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CaO Er2O3 PuO2

Computed at

2022-07-29 10:12:29.190450

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: agm004954259).

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 agm004954259
data_agm004954259
_cell_length_a     5.81745
_cell_length_b     5.81744
_cell_length_c     6.07851
_cell_angle_alpha  61.41020
_cell_angle_beta   61.40970
_cell_angle_gamma  59.99884
_cell_volume       148.48290
_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 0.80395 0.80396 0.58813 1.00000
  Er1 Er 0.52581 0.52581 0.42258 1.00000
  Er2 Er 0.02007 0.02007 0.93980 1.00000
  Pu1 Pu 0.31349 0.31349 0.05953 1.00000
  O1 O 0.61907 0.22181 0.24365 1.00000
  O2 O 0.22181 0.91546 0.24365 1.00000
  O3 O 0.91546 0.61908 0.24365 1.00000
  O4 O 0.39346 0.70628 0.75806 1.00000
  O5 O 0.70628 0.14219 0.75807 1.00000
  O6 O 0.14219 0.39346 0.75808 1.00000
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