Navigation

HEAS Data Platform · Materials Science Database

H7BrO3

Alexandria ALEX

Alex-ID: agm007325971 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
H7BrO3
Alex-ID
agm007325971
Elements
3
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
253.94
ų
Cell a
7.2663
Å
Cell b
7.2663
Å
Cell c
6.4324
Å
α angle
67.77
°
β angle
67.77
°
γ angle
105.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7BrO3
H
14.00 · 63.6%
Br
2.00 · 9.1%
O
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.2094
eV/atom
Corrected total energy
-105.0588
eV
Raw total energy
-100.8450
eV

Electronic Structure

Indirect band gap
4.3903
eV
Direct band gap
4.3981
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C7_91_spg9

Decomposition

H7BrO3

Computed at

2024-04-22 08:59:09.774629

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: agm007325971).

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 agm007325971
data_agm007325971
_cell_length_a     7.26625
_cell_length_b     7.26625
_cell_length_c     6.43243
_cell_angle_alpha  67.76719
_cell_angle_beta   67.76719
_cell_angle_gamma  105.97816
_cell_volume       253.94058
_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 0.10753 0.34541 0.57607 1.00000
  H2 H 0.16829 0.60248 0.43276 1.00000
  H3 H 0.34541 0.10753 0.07607 1.00000
  H4 H 0.60248 0.16829 0.93276 1.00000
  H5 H 0.71194 0.70403 0.30096 1.00000
  H6 H 0.58753 0.45920 0.57296 1.00000
  H7 H 0.70403 0.71194 0.80096 1.00000
  H8 H 0.45920 0.58753 0.07296 1.00000
  H9 H 0.82484 0.48927 0.26047 1.00000
  H10 H 0.91940 0.32906 0.14540 1.00000
  H11 H 0.04637 0.44941 0.27390 1.00000
  H12 H 0.48927 0.82484 0.76047 1.00000
  H13 H 0.32906 0.91940 0.64540 1.00000
  H14 H 0.44941 0.04637 0.77390 1.00000
  Br1 Br 0.09086 0.85576 0.52467 1.00000
  Br2 Br 0.85576 0.09086 0.02467 1.00000
  O1 O 0.18115 0.48333 0.39555 1.00000
  O2 O 0.48333 0.18115 0.89555 1.00000
  O3 O 0.65506 0.53828 0.37825 1.00000
  O4 O 0.53828 0.65506 0.87825 1.00000
  O5 O 0.96323 0.45938 0.17141 1.00000
  O6 O 0.45938 0.96323 0.67141 1.00000
Get direct link