Sr7Bi23O40
Alexandria ALEXAlex-ID: agm006229833 · Space group: C2/m (#12)
Basic Information
Formula
Sr7Bi23O40
Alex-ID
agm006229833
Elements
3
Sites
70
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,357.75
ų
Cell a
14.0730
Å
Cell b
14.0730
Å
Cell c
6.9157
Å
α angle
84.82
°
β angle
84.82
°
γ angle
91.38
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr7Bi23O40
Sr
7.00 · 10.0%
Bi
23.00 · 32.9%
O
40.00 · 57.1%
Energy & Stability
Energy above hull
0.0518
eV/atom
Formation energy
-1.9030
eV/atom
Corrected total energy
-432.6261
eV
Raw total energy
-404.5345
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4297
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A7B23C40_0_spg12
Decomposition
Sr(BiO2)2 Bi2O3 Bi
Computed at
2024-10-24 08:53:26
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: agm006229833).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006229833
data_agm006229833
_cell_length_a 14.07298
_cell_length_b 14.07298
_cell_length_c 6.91567
_cell_angle_alpha 84.81870
_cell_angle_beta 84.81870
_cell_angle_gamma 91.37992
_cell_volume 1357.75269
_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 0.70164 0.29836 0.00000 1.00000
Sr2 Sr 0.29836 0.70164 0.00000 1.00000
Sr3 Sr 0.59899 0.40101 0.50000 1.00000
Sr4 Sr 0.90095 0.09905 0.00000 1.00000
Sr5 Sr 0.09905 0.90095 0.00000 1.00000
Sr6 Sr 0.40101 0.59899 0.50000 1.00000
Sr7 Sr 0.00000 0.00000 0.50000 1.00000
Bi1 Bi 0.50000 0.50000 0.00000 1.00000
Bi2 Bi 0.85599 0.47165 0.61672 1.00000
Bi3 Bi 0.83997 0.83997 0.88055 1.00000
Bi4 Bi 0.79828 0.20172 0.50000 1.00000
Bi5 Bi 0.43748 0.23585 0.89959 1.00000
Bi6 Bi 0.64193 0.03093 0.88230 1.00000
Bi7 Bi 0.52835 0.14401 0.38328 1.00000
Bi8 Bi 0.66585 0.66585 0.61716 1.00000
Bi9 Bi 0.23585 0.43748 0.89959 1.00000
Bi10 Bi 0.47165 0.85599 0.61672 1.00000
Bi11 Bi 0.03093 0.64193 0.88230 1.00000
Bi12 Bi 0.06174 0.26388 0.59224 1.00000
Bi13 Bi 0.76415 0.56252 0.10041 1.00000
Bi14 Bi 0.73612 0.93826 0.40776 1.00000
Bi15 Bi 0.33415 0.33415 0.38284 1.00000
Bi16 Bi 0.56252 0.76415 0.10041 1.00000
Bi17 Bi 0.16003 0.16003 0.11945 1.00000
Bi18 Bi 0.20172 0.79828 0.50000 1.00000
Bi19 Bi 0.14401 0.52835 0.38328 1.00000
Bi20 Bi 0.26388 0.06174 0.59224 1.00000
Bi21 Bi 0.35807 0.96907 0.11770 1.00000
Bi22 Bi 0.93826 0.73612 0.40776 1.00000
Bi23 Bi 0.96907 0.35807 0.11770 1.00000
O1 O 0.87184 0.44635 0.95298 1.00000
O2 O 0.74883 0.13898 0.83032 1.00000
O3 O 0.53965 0.34868 0.87074 1.00000
O4 O 0.66916 0.66916 0.96840 1.00000
O5 O 0.75367 0.35968 0.64523 1.00000
O6 O 0.75093 0.57066 0.42015 1.00000
O7 O 0.42934 0.24907 0.57985 1.00000
O8 O 0.44635 0.87184 0.95298 1.00000
O9 O 0.86026 0.86026 0.49252 1.00000
O10 O 0.55835 0.55835 0.67114 1.00000
O11 O 0.34868 0.53965 0.87074 1.00000
O12 O 0.07312 0.24960 0.90814 1.00000
O13 O 0.86102 0.25117 0.16968 1.00000
O14 O 0.64032 0.24633 0.35477 1.00000
O15 O 0.35968 0.75367 0.64523 1.00000
O16 O 0.65132 0.46035 0.12926 1.00000
O17 O 0.24960 0.07312 0.90814 1.00000
O18 O 0.94020 0.17172 0.62576 1.00000
O19 O 0.44165 0.44165 0.32886 1.00000
O20 O 0.13974 0.13974 0.50748 1.00000
O21 O 0.13898 0.74883 0.83032 1.00000
O22 O 0.82828 0.05980 0.37424 1.00000
O23 O 0.24907 0.42934 0.57985 1.00000
O24 O 0.57066 0.75093 0.42015 1.00000
O25 O 0.55365 0.12816 0.04702 1.00000
O26 O 0.60475 0.04554 0.56974 1.00000
O27 O 0.17172 0.94020 0.62576 1.00000
O28 O 0.04554 0.60475 0.56974 1.00000
O29 O 0.39525 0.95446 0.43026 1.00000
O30 O 0.33084 0.33084 0.03160 1.00000
O31 O 0.24633 0.64032 0.35477 1.00000
O32 O 0.95446 0.39525 0.43026 1.00000
O33 O 0.46035 0.65132 0.12926 1.00000
O34 O 0.94689 0.94689 0.84829 1.00000
O35 O 0.75040 0.92688 0.09186 1.00000
O36 O 0.25117 0.86102 0.16968 1.00000
O37 O 0.05980 0.82828 0.37424 1.00000
O38 O 0.12816 0.55365 0.04702 1.00000
O39 O 0.92688 0.75040 0.09186 1.00000
O40 O 0.05311 0.05311 0.15171 1.00000
