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BiSeO4

Alexandria ALEX

Alex-ID: agm005772451 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
BiSeO4
Alex-ID
agm005772451
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
185.89
ų
Cell a
6.2403
Å
Cell b
6.2399
Å
Cell c
6.2401
Å
α angle
73.06
°
β angle
73.06
°
γ angle
114.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiSeO4
Bi
2.00 · 16.7%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2188
eV/atom
Formation energy
-1.2244
eV/atom
Corrected total energy
-69.1021
eV
Raw total energy
-63.4838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.0827
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

Bi2Se3O10 Bi6Se2O15 Bi2(SeO4)3

Computed at

2023-07-30 23:06:04.204769

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: agm005772451).

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 agm005772451
data_agm005772451
_cell_length_a     6.24033
_cell_length_b     6.23993
_cell_length_c     6.24013
_cell_angle_alpha  73.06065
_cell_angle_beta   73.05722
_cell_angle_gamma  114.65972
_cell_volume       185.88917
_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 0.87500 0.62499 0.25002 1.00000
  Bi2 Bi 0.12499 0.37498 0.74998 1.00000
  Se1 Se 0.62499 0.87498 0.75001 1.00000
  Se2 Se 0.37500 0.12500 0.24999 1.00000
  O1 O 0.26729 0.69886 0.93155 1.00000
  O2 O 0.63037 0.69883 0.56844 1.00000
  O3 O 0.19884 0.13040 0.06846 1.00000
  O4 O 0.73271 0.30113 0.06846 1.00000
  O5 O 0.19881 0.76727 0.43156 1.00000
  O6 O 0.80116 0.86959 0.93154 1.00000
  O7 O 0.36963 0.30116 0.43156 1.00000
  O8 O 0.80120 0.23272 0.56845 1.00000
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