Navigation

HEAS Data Platform · Materials Science Database

BaSrB5H2BrO10

Alexandria ALEX

Alex-ID: agm006339028 · Space group: P1 (#1)

Basic Information

Formula
BaSrB5H2BrO10
Alex-ID
agm006339028
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
235.28
ų
Cell a
6.6703
Å
Cell b
6.7223
Å
Cell c
6.8460
Å
α angle
74.65
°
β angle
61.47
°
γ angle
60.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrB5H2BrO10
Ba
1.00 · 5.0%
Sr
1.00 · 5.0%
B
5.00 · 25.0%
H
2.00 · 10.0%
Br
1.00 · 5.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-2.7262
eV/atom
Corrected total energy
-149.2580
eV
Raw total energy
-142.2351
eV

Electronic Structure

Indirect band gap
5.1719
eV
Direct band gap
5.2272
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD2E5F10_0_spg1

Decomposition

Ba2B5BrO9 Sr2B5BrO9 H2O

Computed at

2024-04-21 23:27:32.329640

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: agm006339028).

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 agm006339028
data_agm006339028
_cell_length_a     6.67028
_cell_length_b     6.72226
_cell_length_c     6.84599
_cell_angle_alpha  74.64521
_cell_angle_beta   61.47448
_cell_angle_gamma  60.82216
_cell_volume       235.27755
_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 0.42889 0.26929 0.17877 1.00000
  Sr1 Sr 0.28581 0.72539 0.64637 1.00000
  B1 B 0.71961 0.82295 0.61976 1.00000
  B2 B 0.95791 0.36925 0.66462 1.00000
  B3 B 0.82825 0.15834 0.49892 1.00000
  B4 B 0.36729 0.22036 0.70836 1.00000
  B5 B 0.97975 0.23506 0.04365 1.00000
  H1 H 0.35133 0.76968 0.05218 1.00000
  H2 H 0.06274 0.83586 0.16834 1.00000
  Br1 Br 0.65354 0.73720 0.15189 1.00000
  O1 O 0.47607 0.98220 0.64130 1.00000
  O2 O 0.22071 0.73440 0.05619 1.00000
  O3 O 0.75684 0.59972 0.64989 1.00000
  O4 O 0.87350 0.27110 0.89795 1.00000
  O5 O 0.19513 0.38487 0.60360 1.00000
  O6 O 0.00648 0.21391 0.51151 1.00000
  O7 O 0.84995 0.17990 0.26225 1.00000
  O8 O 0.89911 0.90165 0.56061 1.00000
  O9 O 0.56553 0.29017 0.64999 1.00000
  O10 O 0.21657 0.22862 0.95819 1.00000
Get direct link