H9BrO4
Alexandria ALEXAlex-ID: agm005263213 · Space group: P2_1 (#4)
Basic Information
Formula
H9BrO4
Alex-ID
agm005263213
Elements
3
Sites
56
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
671.98
ų
Cell a
12.5284
Å
Cell b
8.2278
Å
Cell c
7.1842
Å
α angle
65.15
°
β angle
90.00
°
γ angle
90.00
°
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
0.0084
eV/atom
Formation energy
-1.2474
eV/atom
Corrected total energy
-272.5096
eV
Raw total energy
-261.2729
eV
Electronic Structure
Indirect band gap
4.1414
eV
Direct band gap
4.1687
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1481
μB
Additional Information
Prototype ID
AB4C9_80_spg4
Decomposition
H7BrO3 H2O
Computed at
2024-10-18 12:32:14
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: agm005263213).
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 agm005263213
data_agm005263213
_cell_length_a 12.52840
_cell_length_b 8.22776
_cell_length_c 7.18417
_cell_angle_alpha 65.14871
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 671.97572
_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 0.33797 0.49321 0.85773 1.00000
H2 H 0.26246 0.52977 0.65788 1.00000
H3 H 0.83797 0.50679 0.14227 1.00000
H4 H 0.76246 0.47023 0.34212 1.00000
H5 H 0.30952 0.42856 0.45011 1.00000
H6 H 0.18190 0.40593 0.50582 1.00000
H7 H 0.80952 0.57144 0.54989 1.00000
H8 H 0.68190 0.59407 0.49418 1.00000
H9 H 0.15092 0.79307 0.04957 1.00000
H10 H 0.22276 0.67872 0.24177 1.00000
H11 H 0.65092 0.20693 0.95043 1.00000
H12 H 0.72276 0.32128 0.75823 1.00000
H13 H 0.31288 0.11552 0.17289 1.00000
H14 H 0.23778 0.94709 0.18834 1.00000
H15 H 0.81288 0.88448 0.82711 1.00000
H16 H 0.73778 0.05291 0.81166 1.00000
H17 H 0.27657 0.71004 0.73014 1.00000
H18 H 0.26919 0.94314 0.50586 1.00000
H19 H 0.77657 0.28996 0.26986 1.00000
H20 H 0.76919 0.05686 0.49414 1.00000
H21 H 0.43673 0.08297 0.87579 1.00000
H22 H 0.32329 0.94178 0.71122 1.00000
H23 H 0.93673 0.91703 0.12421 1.00000
H24 H 0.82329 0.05822 0.28878 1.00000
H25 H 0.55826 0.77612 0.66596 1.00000
H26 H 0.51698 0.90585 0.77916 1.00000
H27 H 0.64914 0.86061 0.77939 1.00000
H28 H 0.05826 0.22388 0.33404 1.00000
H29 H 0.14914 0.13939 0.22061 1.00000
H30 H 0.01698 0.09415 0.22084 1.00000
H31 H 0.47639 0.46575 0.42582 1.00000
H32 H 0.44390 0.16570 0.63423 1.00000
H33 H 0.45156 0.34738 0.30097 1.00000
H34 H 0.95156 0.65262 0.69903 1.00000
H35 H 0.97639 0.53425 0.57418 1.00000
H36 H 0.94390 0.83430 0.36577 1.00000
Br1 Br 0.53055 0.73289 0.40551 1.00000
Br2 Br 0.03055 0.26711 0.59449 1.00000
Br3 Br 0.45890 0.28442 0.02590 1.00000
Br4 Br 0.95890 0.71558 0.97410 1.00000
O1 O 0.27278 0.55921 0.78360 1.00000
O2 O 0.77278 0.44079 0.21640 1.00000
O3 O 0.24446 0.49009 0.47035 1.00000
O4 O 0.74446 0.50991 0.52965 1.00000
O5 O 0.21751 0.79602 0.11989 1.00000
O6 O 0.71751 0.20398 0.88011 1.00000
O7 O 0.24953 0.04289 0.24422 1.00000
O8 O 0.74953 0.95711 0.75578 1.00000
O9 O 0.26848 0.88371 0.65928 1.00000
O10 O 0.76848 0.11629 0.34072 1.00000
O11 O 0.43568 0.04814 0.75943 1.00000
O12 O 0.93568 0.95186 0.24057 1.00000
O13 O 0.57132 0.80696 0.78847 1.00000
O14 O 0.07132 0.19304 0.21153 1.00000
O15 O 0.43645 0.35853 0.43113 1.00000
O16 O 0.93645 0.64147 0.56887 1.00000
