Ru(PbO2)3

Alexandria ALEX

Alex-ID: agm005992175 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Ru(PbO2)3

Alex-ID

agm005992175

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

305.18

Å³

Cell a

5.6999

Cell b

6.3336

Cell c

8.4541

α angle

90.00

β angle

90.71

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ru(PbO2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0618

eV/atom

Formation energy

-1.4184

eV/atom

Corrected total energy

-128.6681

Raw total energy

-120.2407

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0486

DOS at Fermi level

7.2592

Total magnetisation

3.6345

μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

RuPb3O7 Pb3O4 Ru4Pb4O13

Computed at

2023-09-19 14:43:19

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: agm005992175).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005992175
data_agm005992175
_cell_length_a     5.69991
_cell_length_b     6.33360
_cell_length_c     8.45409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.71483
_cell_angle_gamma  89.99998
_cell_volume       305.17678
_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
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.49317 0.03856 0.77325 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50683 0.96144 0.22675 1.00000
  Pb4 Pb 0.99317 0.46144 0.27325 1.00000
  Pb5 Pb 0.00000 0.00000 0.50000 1.00000
  Pb6 Pb 0.00683 0.53856 0.72675 1.00000
  O1 O 0.29731 0.84321 0.97714 1.00000
  O2 O 0.33538 0.74369 0.59024 1.00000
  O3 O 0.39181 0.58709 0.28730 1.00000
  O4 O 0.60819 0.41291 0.71270 1.00000
  O5 O 0.66462 0.25631 0.40976 1.00000
  O6 O 0.70269 0.15679 0.02286 1.00000
  O7 O 0.79731 0.65679 0.47714 1.00000
  O8 O 0.83538 0.75631 0.09024 1.00000
  O9 O 0.89181 0.91291 0.78730 1.00000
  O10 O 0.10819 0.08709 0.21270 1.00000
  O11 O 0.16462 0.24369 0.90976 1.00000
  O12 O 0.20269 0.34321 0.52286 1.00000

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