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BiH(SeO3)2

Alexandria ALEX

Alex-ID: agm005283835 · Space group: Cc (#9)

Basic Information

Formula
BiH(SeO3)2
Alex-ID
agm005283835
Elements
4
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
358.73
ų
Cell a
4.5996
Å
Cell b
4.5996
Å
Cell c
17.6315
Å
α angle
96.51
°
β angle
96.51
°
γ angle
102.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH(SeO3)2
Bi
2.00 · 10.0%
H
2.00 · 10.0%
Se
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-1.3699
eV/atom
Corrected total energy
-115.1010
eV
Raw total energy
-106.6735
eV

Electronic Structure

Indirect band gap
3.7260
eV
Direct band gap
3.8180
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2117_spg9

Decomposition

Bi2(SeO3)3 H2O SeO2

Computed at

2023-05-08 05:31:56.152364

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: agm005283835).

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 agm005283835
data_agm005283835
_cell_length_a     4.59959
_cell_length_b     4.59959
_cell_length_c     17.63149
_cell_angle_alpha  96.50624
_cell_angle_beta   96.50624
_cell_angle_gamma  102.11489
_cell_volume       358.73329
_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
  Bi1 Bi 0.41933 0.07178 0.91291 1.00000
  Bi2 Bi 0.07178 0.41933 0.41291 1.00000
  H1 H 0.88106 0.91444 0.14323 1.00000
  H2 H 0.91444 0.88106 0.64323 1.00000
  Se1 Se 0.00005 0.62257 0.03842 1.00000
  Se2 Se 0.62257 0.00005 0.53842 1.00000
  Se3 Se 0.95251 0.40861 0.80329 1.00000
  Se4 Se 0.40861 0.95251 0.30329 1.00000
  O1 O 0.07968 0.96173 0.00482 1.00000
  O2 O 0.96173 0.07968 0.50482 1.00000
  O3 O 0.62222 0.50529 0.00612 1.00000
  O4 O 0.50529 0.62222 0.50612 1.00000
  O5 O 0.98961 0.75231 0.13948 1.00000
  O6 O 0.75231 0.98961 0.63948 1.00000
  O7 O 0.05530 0.79378 0.81200 1.00000
  O8 O 0.79378 0.05530 0.31200 1.00000
  O9 O 0.09850 0.36152 0.89883 1.00000
  O10 O 0.36152 0.09850 0.39883 1.00000
  O11 O 0.58084 0.34907 0.81709 1.00000
  O12 O 0.34907 0.58084 0.31709 1.00000
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