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SrZnBiO4

Alexandria ALEX

Alex-ID: agm005050366 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SrZnBiO4
Alex-ID
agm005050366
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
236.06
ų
Cell a
6.0096
Å
Cell b
6.0096
Å
Cell c
7.1997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnBiO4
Sr
2.00 · 14.3%
Zn
2.00 · 14.3%
Bi
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-1.9801
eV/atom
Corrected total energy
-81.0849
eV
Raw total energy
-75.4666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
4.4149
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

ABCD4_605_spg63

Decomposition

SrBiO3 ZnO

Computed at

2022-07-16 10:05:06.635474

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: agm005050366).

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 agm005050366
data_agm005050366
_cell_length_a     6.00957
_cell_length_b     6.00957
_cell_length_c     7.19968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.78533
_cell_volume       236.06406
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.14624 0.85376 0.25000 1.00000
  Zn2 Zn 0.85376 0.14624 0.75000 1.00000
  Bi1 Bi 0.84383 0.15617 0.25000 1.00000
  Bi2 Bi 0.15617 0.84383 0.75000 1.00000
  O1 O 0.22332 0.22260 0.75000 1.00000
  O2 O 0.77740 0.77668 0.75000 1.00000
  O3 O 0.75020 0.24980 0.97655 1.00000
  O4 O 0.75020 0.24980 0.52345 1.00000
  O5 O 0.24980 0.75020 0.02345 1.00000
  O6 O 0.24980 0.75020 0.47655 1.00000
  O7 O 0.77668 0.77740 0.25000 1.00000
  O8 O 0.22260 0.22332 0.25000 1.00000
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