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PuRhO4

Alexandria ALEX

Alex-ID: agm005758282 · Space group: Imma (#74)

Basic Information

Formula
PuRhO4
Alex-ID
agm005758282
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
183.33
ų
Cell a
6.2247
Å
Cell b
7.0054
Å
Cell c
6.2952
Å
α angle
56.19
°
β angle
60.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuRhO4
Pu
2.00 · 16.7%
Rh
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-2.2935
eV/atom
Corrected total energy
-110.5545
eV
Raw total energy
-104.9362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
11.5118
Total magnetisation
5.9865
μB

Additional Information

Prototype ID

ABC4_3331_spg74

Decomposition

Pu(RhO3)2 PuO2

Computed at

2023-07-30 23:13:30.413796

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: agm005758282).

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 agm005758282
data_agm005758282
_cell_length_a     6.22468
_cell_length_b     7.00545
_cell_length_c     6.29524
_cell_angle_alpha  56.19228
_cell_angle_beta   60.37014
_cell_angle_gamma  90.00010
_cell_volume       183.32631
_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 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  O1 O 0.21739 0.25476 0.49049 1.00000
  O2 O 0.25004 0.30616 0.99992 1.00000
  O3 O 0.25004 0.69392 0.99992 1.00000
  O4 O 0.79213 0.25476 0.49049 1.00000
  O5 O 0.20787 0.74524 0.50951 1.00000
  O6 O 0.74996 0.69384 0.00008 1.00000
  O7 O 0.74996 0.30608 0.00008 1.00000
  O8 O 0.78261 0.74524 0.50951 1.00000
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