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RbPa2Br2O5

Alexandria ALEX

Alex-ID: agm005131263 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
RbPa2Br2O5
Alex-ID
agm005131263
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
395.09
ų
Cell a
3.2666
Å
Cell b
10.9977
Å
Cell c
10.9977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPa2Br2O5
Rb
2.00 · 10.0%
Pa
4.00 · 20.0%
Br
4.00 · 20.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3380
eV/atom
Formation energy
-2.8458
eV/atom
Corrected total energy
-153.1192
eV
Raw total energy
-146.0963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5424
Total magnetisation
0.8794
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

RbBr3 Pa2O5 RbBr

Computed at

2022-07-15 02:44:55.331769

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: agm005131263).

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 agm005131263
data_agm005131263
_cell_length_a     3.26660
_cell_length_b     10.99769
_cell_length_c     10.99769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       395.09300
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.12010 0.62010 1.00000
  Pa2 Pa 0.00000 0.87990 0.37990 1.00000
  Pa3 Pa 0.00000 0.62010 0.87990 1.00000
  Pa4 Pa 0.00000 0.37990 0.12010 1.00000
  Br1 Br 0.00000 0.67856 0.17856 1.00000
  Br2 Br 0.00000 0.32144 0.82144 1.00000
  Br3 Br 0.00000 0.17856 0.32144 1.00000
  Br4 Br 0.00000 0.82144 0.67856 1.00000
  O1 O 0.50000 0.25984 0.07343 1.00000
  O2 O 0.50000 0.74016 0.92657 1.00000
  O3 O 0.50000 0.07343 0.74016 1.00000
  O4 O 0.50000 0.75984 0.42657 1.00000
  O5 O 0.50000 0.92657 0.25984 1.00000
  O6 O 0.50000 0.24016 0.57343 1.00000
  O7 O 0.50000 0.57343 0.75984 1.00000
  O8 O 0.50000 0.42657 0.24016 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
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