H5BrO2

Alexandria ALEX

Alex-ID: agm005228069 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

H5BrO2

Alex-ID

agm005228069

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

377.86

Å³

Cell a

4.3260

Cell b

7.0906

Cell c

12.6264

α angle

93.22

β angle

90.92

γ angle

102.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H5BrO2

20.00 · 62.5%

4.00 · 12.5%

8.00 · 25.0%

Energy & Stability

Energy above hull

0.0112

eV/atom

Formation energy

-1.1452

eV/atom

Corrected total energy

-147.7968

Raw total energy

-142.1784

Electronic Structure

Indirect band gap

3.9717

Direct band gap

3.9717

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C5_160_spg14

Decomposition

H7BrO3 H3BrO

Computed at

2024-10-19 02:20:52

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: agm005228069).

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 agm005228069
data_agm005228069
_cell_length_a     4.32603
_cell_length_b     7.09062
_cell_length_c     12.62640
_cell_angle_alpha  93.22170
_cell_angle_beta   90.92413
_cell_angle_gamma  102.15988
_cell_volume       377.86187
_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 0.30887 0.38591 0.69548 1.00000
  H2 H 0.54513 0.30211 0.60058 1.00000
  H3 H 0.60505 0.54177 0.64647 1.00000
  H4 H 0.37163 0.95634 0.15718 1.00000
  H5 H 0.40482 0.18396 0.11058 1.00000
  H6 H 0.67610 0.12466 0.20251 1.00000
  H7 H 0.40696 0.46650 0.35069 1.00000
  H8 H 0.69882 0.62738 0.30711 1.00000
  H9 H 0.63420 0.04903 0.85330 1.00000
  H10 H 0.32840 0.89405 0.80870 1.00000
  H11 H 0.77126 0.07137 0.59540 1.00000
  H12 H 0.80406 0.18804 0.48772 1.00000
  H13 H 0.19415 0.41994 0.10611 1.00000
  H14 H 0.20333 0.30972 0.99226 1.00000
  H15 H 0.43923 0.70377 0.40475 1.00000
  H16 H 0.16617 0.77721 0.51075 1.00000
  H17 H 0.41232 0.94931 0.46945 1.00000
  H18 H 0.77452 0.58323 0.89436 1.00000
  H19 H 0.77999 0.69044 0.01273 1.00000
  H20 H 0.58986 0.79812 0.90419 1.00000
  Br1 Br 0.98777 0.33047 0.82525 1.00000
  Br2 Br 0.01712 0.21937 0.33691 1.00000
  Br3 Br 0.01153 0.69247 0.16358 1.00000
  Br4 Br 0.94623 0.80772 0.66930 1.00000
  O1 O 0.43818 0.41847 0.62992 1.00000
  O2 O 0.53108 0.07528 0.13905 1.00000
  O3 O 0.57005 0.58866 0.37054 1.00000
  O4 O 0.47203 0.93426 0.87196 1.00000
  O5 O 0.66361 0.14907 0.54973 1.00000
  O6 O 0.23269 0.30011 0.06947 1.00000
  O7 O 0.28180 0.82085 0.44591 1.00000
  O8 O 0.66894 0.66785 0.94054 1.00000

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