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Pa5(BrO6)2

Alexandria ALEX

Alex-ID: agm005644668 · Space group: C2/m (#12)

Basic Information

Formula
Pa5(BrO6)2
Alex-ID
agm005644668
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.70
ų
Cell a
5.6413
Å
Cell b
6.9199
Å
Cell c
9.9633
Å
α angle
85.25
°
β angle
90.00
°
γ angle
114.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5(BrO6)2
Pa
5.00 · 26.3%
Br
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-3.5293
eV/atom
Corrected total energy
-177.3951
eV
Raw total energy
-168.9676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
1.9086
Total magnetisation
0.0604
μB

Additional Information

Prototype ID

A2B5C12_476_spg12

Decomposition

PaBr3O Pa2O5 Br

Computed at

2023-06-27 14:39:00.293365

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: agm005644668).

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 agm005644668
data_agm005644668
_cell_length_a     5.64127
_cell_length_b     6.91991
_cell_length_c     9.96332
_cell_angle_alpha  85.24910
_cell_angle_beta   90.00001
_cell_angle_gamma  114.05489
_cell_volume       353.69762
_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
  Pa1 Pa 0.27563 0.55125 0.63071 1.00000
  Pa2 Pa 0.40264 0.80529 0.26716 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.59736 0.19471 0.73284 1.00000
  Pa5 Pa 0.72437 0.44875 0.36929 1.00000
  Br1 Br 0.75066 0.00000 0.00000 1.00000
  Br2 Br 0.24934 1.00000 1.00000 1.00000
  O1 O 0.99871 0.99743 0.30665 1.00000
  O2 O 0.96009 0.43441 0.77098 1.00000
  O3 O 0.47433 0.43441 0.77098 1.00000
  O4 O 0.11234 0.70539 0.46675 1.00000
  O5 O 0.59305 0.70539 0.46675 1.00000
  O6 O 0.44624 0.89247 0.67748 1.00000
  O7 O 0.55376 0.10753 0.32252 1.00000
  O8 O 0.88766 0.29461 0.53325 1.00000
  O9 O 0.40695 0.29461 0.53325 1.00000
  O10 O 0.03991 0.56559 0.22902 1.00000
  O11 O 0.52567 0.56559 0.22902 1.00000
  O12 O 0.00129 0.00257 0.69335 1.00000
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