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PuB2RhO6

Alexandria ALEX

Alex-ID: agm004973014 · Space group: R-3 (#148)

Basic Information

Formula
PuB2RhO6
Alex-ID
agm004973014
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
112.23
ų
Cell a
4.8812
Å
Cell b
4.8812
Å
Cell c
6.1258
Å
α angle
66.52
°
β angle
66.52
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuB2RhO6
Pu
1.00 · 10.0%
B
2.00 · 20.0%
Rh
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-2.5388
eV/atom
Corrected total energy
-90.1758
eV
Raw total energy
-85.9621
eV

Electronic Structure

Indirect band gap
0.0396
eV
Direct band gap
0.0433
eV
DOS at Fermi level
5.1716
Total magnetisation
5.0014
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

Pu(RhO3)2 PuO2 B2O3 Rh

Computed at

2022-07-17 20:58:22.461448

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: agm004973014).

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 agm004973014
data_agm004973014
_cell_length_a     4.88116
_cell_length_b     4.88116
_cell_length_c     6.12583
_cell_angle_alpha  66.52131
_cell_angle_beta   66.52131
_cell_angle_gamma  60.00000
_cell_volume       112.22865
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  B1 B 0.76175 0.76175 0.71475 1.00000
  B2 B 0.23825 0.23825 0.28525 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  O1 O 0.05187 0.48557 0.72733 1.00000
  O2 O 0.73523 0.05187 0.72733 1.00000
  O3 O 0.51443 0.26477 0.27267 1.00000
  O4 O 0.94813 0.51443 0.27267 1.00000
  O5 O 0.26477 0.94813 0.27267 1.00000
  O6 O 0.48557 0.73523 0.72733 1.00000
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