Sr11InBi9
Alexandria ALEXAlex-ID: agm008317803 · Space group: Iba2 (#45)
Basic Information
Formula
Sr11InBi9
Alex-ID
agm008317803
Elements
3
Sites
42
Space group
Iba2 (#45)
Crystal system
orthorhombic
Volume
1,558.85
ų
Cell a
12.9719
Å
Cell b
12.9719
Å
Cell c
12.7757
Å
α angle
60.51
°
β angle
119.49
°
γ angle
91.30
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr11InBi9
Sr
22.00 · 52.4%
In
2.00 · 4.8%
Bi
18.00 · 42.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8760
eV/atom
Corrected total energy
-149.3569
eV
Raw total energy
-149.3569
eV
Electronic Structure
Indirect band gap
0.2872
eV
Direct band gap
0.2872
eV
DOS at Fermi level
0.3658
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB9C11_2_spg45
Decomposition
Sr11InBi9
Computed at
2024-12-06 07:59:38
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: agm008317803).
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 agm008317803
data_agm008317803
_cell_length_a 12.97193
_cell_length_b 12.97193
_cell_length_c 12.77570
_cell_angle_alpha 60.50946
_cell_angle_beta 119.49054
_cell_angle_gamma 91.29954
_cell_volume 1558.84808
_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 0.68167 0.68167 0.50000 1.00000
Sr2 Sr 0.17087 0.82842 0.82943 1.00000
Sr3 Sr 0.57244 0.11145 0.31754 1.00000
Sr4 Sr 0.18155 0.18155 0.50000 1.00000
Sr5 Sr 0.31535 0.42929 0.12657 1.00000
Sr6 Sr 0.57343 0.68139 0.12780 1.00000
Sr7 Sr 0.67088 0.32840 0.51308 1.00000
Sr8 Sr 0.18138 0.07346 0.23571 1.00000
Sr9 Sr 0.37991 0.93734 0.14858 1.00000
Sr10 Sr 0.11145 0.57244 0.68246 1.00000
Sr11 Sr 0.87985 0.43736 0.29395 1.00000
Sr12 Sr 0.81531 0.92934 0.75950 1.00000
Sr13 Sr 0.07346 0.18138 0.76429 1.00000
Sr14 Sr 0.61146 0.07235 0.85663 1.00000
Sr15 Sr 0.93734 0.37991 0.85142 1.00000
Sr16 Sr 0.43736 0.87985 0.70605 1.00000
Sr17 Sr 0.07235 0.61146 0.14337 1.00000
Sr18 Sr 0.32840 0.67088 0.48692 1.00000
Sr19 Sr 0.42929 0.31535 0.87343 1.00000
Sr20 Sr 0.82842 0.17087 0.17057 1.00000
Sr21 Sr 0.92934 0.81531 0.24050 1.00000
Sr22 Sr 0.68139 0.57343 0.87220 1.00000
In1 In 0.39073 0.39073 0.50000 1.00000
In2 In 0.89076 0.89076 0.50000 1.00000
Bi1 Bi 0.36217 0.00361 0.85648 1.00000
Bi2 Bi 0.60691 0.38745 0.14592 1.00000
Bi3 Bi 0.00361 0.36217 0.14352 1.00000
Bi4 Bi 0.38637 0.62240 0.25280 1.00000
Bi5 Bi 0.95121 0.66708 0.79433 1.00000
Bi6 Bi 0.75168 0.75168 0.00000 1.00000
Bi7 Bi 0.45124 0.16700 0.48987 1.00000
Bi8 Bi 0.25168 0.25168 0.00000 1.00000
Bi9 Bi 0.12246 0.88633 0.48885 1.00000
Bi10 Bi 0.50355 0.86223 0.49784 1.00000
Bi11 Bi 0.86223 0.50355 0.50216 1.00000
Bi12 Bi 0.62240 0.38637 0.74720 1.00000
Bi13 Bi 0.66708 0.95121 0.20567 1.00000
Bi14 Bi 0.10691 0.88746 0.07352 1.00000
Bi15 Bi 0.88746 0.10691 0.92648 1.00000
Bi16 Bi 0.16700 0.45124 0.51013 1.00000
Bi17 Bi 0.38745 0.60691 0.85408 1.00000
Bi18 Bi 0.88633 0.12246 0.51115 1.00000
