H9BrO4
Alexandria ALEXAlex-ID: agm005228359 · Space group: P2_1 (#4)
Basic Information
Formula
H9BrO4
Alex-ID
agm005228359
Elements
3
Sites
56
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
592.93
ų
Cell a
7.2462
Å
Cell b
7.5652
Å
Cell c
11.8019
Å
α angle
90.00
°
β angle
90.01
°
γ angle
113.58
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H9BrO4
H
36.00 · 64.3%
Br
4.00 · 7.1%
O
16.00 · 28.6%
Energy & Stability
Energy above hull
0.0020
eV/atom
Formation energy
-1.2539
eV/atom
Corrected total energy
-272.8697
eV
Raw total energy
-261.6331
eV
Electronic Structure
Indirect band gap
4.3879
eV
Direct band gap
4.4585
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C9_77_spg4
Decomposition
H7BrO3 H2O
Computed at
2024-10-05 15:09:14
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: agm005228359).
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 agm005228359
data_agm005228359
_cell_length_a 7.24617
_cell_length_b 7.56521
_cell_length_c 11.80191
_cell_angle_alpha 90.00214
_cell_angle_beta 90.01027
_cell_angle_gamma 113.58428
_cell_volume 592.92746
_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
H1 H 0.31938 0.99462 0.66859 1.00000
H2 H 0.19502 0.81443 0.74913 1.00000
H3 H 0.92510 0.00316 0.24202 1.00000
H4 H 0.68376 0.01613 0.16845 1.00000
H5 H 0.98171 0.13067 0.82339 1.00000
H6 H 0.81223 0.93566 0.75673 1.00000
H7 H 0.07796 0.00750 0.74205 1.00000
H8 H 0.02143 0.88019 0.32347 1.00000
H9 H 0.19070 0.07521 0.25677 1.00000
H10 H 0.56614 0.78377 0.84209 1.00000
H11 H 0.63512 0.65274 0.75966 1.00000
H12 H 0.43659 0.22762 0.34216 1.00000
H13 H 0.36744 0.35844 0.25966 1.00000
H14 H 0.61920 0.37073 0.82073 1.00000
H15 H 0.62564 0.36217 0.68483 1.00000
H16 H 0.06890 0.49272 0.25508 1.00000
H17 H 0.37704 0.64905 0.18489 1.00000
H18 H 0.38358 0.64043 0.32080 1.00000
H19 H 0.10557 0.50406 0.83332 1.00000
H20 H 0.93395 0.51829 0.75503 1.00000
H21 H 0.80816 0.19631 0.24903 1.00000
H22 H 0.89713 0.50666 0.33332 1.00000
H23 H 0.13296 0.33353 0.55164 1.00000
H24 H 0.17700 0.49550 0.66285 1.00000
H25 H 0.33057 0.55741 0.54690 1.00000
H26 H 0.67237 0.45384 0.04686 1.00000
H27 H 0.82595 0.51563 0.16285 1.00000
H28 H 0.86993 0.67774 0.05174 1.00000
H29 H 0.48233 0.84418 0.47662 1.00000
H30 H 0.61000 0.71624 0.46583 1.00000
H31 H 0.52059 0.16699 0.97667 1.00000
H32 H 0.39290 0.29492 0.96587 1.00000
H33 H 0.98373 0.05596 0.49518 1.00000
H34 H 0.85083 0.17851 0.49616 1.00000
H35 H 0.01901 0.95552 0.99529 1.00000
H36 H 0.15201 0.83306 0.99632 1.00000
Br1 Br 0.92172 0.72284 0.48078 1.00000
Br2 Br 0.08112 0.28836 0.98073 1.00000
Br3 Br 0.52939 0.15325 0.52071 1.00000
Br4 Br 0.47341 0.85784 0.02069 1.00000
O1 O 0.24040 0.95655 0.73957 1.00000
O2 O 0.76281 0.05420 0.23944 1.00000
O3 O 0.95520 0.05596 0.75025 1.00000
O4 O 0.04789 0.95473 0.25028 1.00000
O5 O 0.62004 0.77814 0.76568 1.00000
O6 O 0.38261 0.23310 0.26574 1.00000
O7 O 0.68298 0.44578 0.75129 1.00000
O8 O 0.31966 0.56547 0.25133 1.00000
O9 O 0.08473 0.56277 0.76181 1.00000
O10 O 0.91809 0.44814 0.26178 1.00000
O11 O 0.24357 0.44742 0.59915 1.00000
O12 O 0.75941 0.56377 0.09916 1.00000
O13 O 0.47025 0.71105 0.45915 1.00000
O14 O 0.53264 0.30011 0.95918 1.00000
O15 O 0.99024 0.18789 0.48359 1.00000
O16 O 0.01259 0.82361 0.98374 1.00000
