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Pa2BrO4

Alexandria ALEX

Alex-ID: agm096448930 · Space group: P2/m (#10)

Basic Information

Formula
Pa2BrO4
Alex-ID
agm096448930
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
145.39
ų
Cell a
3.7093
Å
Cell b
6.1032
Å
Cell c
6.4330
Å
α angle
93.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2BrO4
Pa
2.00 · 28.6%
Br
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
-3.4388
eV/atom
Corrected total energy
-64.5748
eV
Raw total energy
-61.7656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
7.1536
Total magnetisation
1.0799
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Pa3O7 PaBr3O PaO2

Computed at

2025-04-11 10:44:50

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: agm096448930).

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 agm096448930
data_agm096448930
_cell_length_a     3.70927
_cell_length_b     6.10325
_cell_length_c     6.43302
_cell_angle_alpha  93.28861
_cell_angle_beta   90.00217
_cell_angle_gamma  89.99876
_cell_volume       145.39494
_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 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50001 0.10930 0.83152 1.00000
  O2 O 0.00004 0.85948 0.64588 1.00000
  O3 O 0.99996 0.14052 0.35412 1.00000
  O4 O 0.49999 0.89070 0.16848 1.00000
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