Navigation

HEAS Data Platform · Materials Science Database

Rb5PaO5

Alexandria ALEX

Alex-ID: agm003672673 · Space group: C2/m (#12)

Basic Information

Formula
Rb5PaO5
Alex-ID
agm003672673
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.88
ų
Cell a
5.2443
Å
Cell b
7.0498
Å
Cell c
7.7771
Å
α angle
107.88
°
β angle
90.00
°
γ angle
111.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5PaO5
Rb
5.00 · 45.5%
Pa
1.00 · 9.1%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-2.3100
eV/atom
Corrected total energy
-64.5377
eV
Raw total energy
-61.0263
eV

Electronic Structure

Indirect band gap
1.5185
eV
Direct band gap
1.5673
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1152
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

Rb2O Rb3PaO4

Computed at

2022-04-09 15:57:17.176272

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: agm003672673).

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 agm003672673
data_agm003672673
_cell_length_a     5.24430
_cell_length_b     7.04975
_cell_length_c     7.77708
_cell_angle_alpha  107.87980
_cell_angle_beta   90.00000
_cell_angle_gamma  111.83589
_cell_volume       251.87629
_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
  Rb1 Rb 0.68812 0.37623 0.30839 1.00000
  Rb2 Rb 0.67432 0.34864 0.84238 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.32568 0.65136 0.15762 1.00000
  Rb5 Rb 0.31188 0.62377 0.69161 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  O1 O 0.87839 0.75678 0.12819 1.00000
  O2 O 0.87691 0.75382 0.73539 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.12309 0.24618 0.26461 1.00000
  O5 O 0.12161 0.24322 0.87181 1.00000
Get direct link