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BaH2Br2O7

Alexandria ALEX

Alex-ID: agm005276718 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
BaH2Br2O7
Alex-ID
agm005276718
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
367.93
ų
Cell a
7.7453
Å
Cell b
7.7453
Å
Cell c
9.1429
Å
α angle
55.63
°
β angle
55.63
°
γ angle
64.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaH2Br2O7
Ba
2.00 · 8.3%
H
4.00 · 16.7%
Br
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.2019
eV/atom
Corrected total energy
-121.7568
eV
Raw total energy
-111.9247
eV

Electronic Structure

Indirect band gap
4.1013
eV
Direct band gap
4.2119
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D7_75_spg15

Decomposition

Ba(BrO3)2 H2O

Computed at

2023-05-09 13:42:33.855027

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: agm005276718).

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 agm005276718
data_agm005276718
_cell_length_a     7.74527
_cell_length_b     7.74527
_cell_length_c     9.14286
_cell_angle_alpha  55.62504
_cell_angle_beta   55.62504
_cell_angle_gamma  64.06629
_cell_volume       367.92953
_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
  Ba1 Ba 0.85966 0.14034 0.75000 1.00000
  Ba2 Ba 0.14034 0.85966 0.25000 1.00000
  H1 H 0.29930 0.77659 0.63581 1.00000
  H2 H 0.77659 0.29930 0.13581 1.00000
  H3 H 0.70070 0.22341 0.36419 1.00000
  H4 H 0.22341 0.70070 0.86419 1.00000
  Br1 Br 0.66548 0.71231 0.81289 1.00000
  Br2 Br 0.71231 0.66548 0.31289 1.00000
  Br3 Br 0.33452 0.28769 0.18711 1.00000
  Br4 Br 0.28769 0.33452 0.68711 1.00000
  O1 O 0.19202 0.80798 0.75000 1.00000
  O2 O 0.80798 0.19202 0.25000 1.00000
  O3 O 0.59174 0.78115 0.98862 1.00000
  O4 O 0.78115 0.59174 0.48862 1.00000
  O5 O 0.40826 0.21885 0.01138 1.00000
  O6 O 0.21885 0.40826 0.51138 1.00000
  O7 O 0.75319 0.44618 0.90388 1.00000
  O8 O 0.44618 0.75319 0.40388 1.00000
  O9 O 0.24681 0.55382 0.09612 1.00000
  O10 O 0.55382 0.24681 0.59612 1.00000
  O11 O 0.88481 0.82093 0.63474 1.00000
  O12 O 0.82093 0.88481 0.13474 1.00000
  O13 O 0.11519 0.17907 0.36526 1.00000
  O14 O 0.17907 0.11519 0.86526 1.00000
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