Sr11InAs9
Alexandria ALEXAlex-ID: agm008317793 · Space group: Iba2 (#45)
Basic Information
Formula
Sr11InAs9
Alex-ID
agm008317793
Elements
3
Sites
42
Space group
Iba2 (#45)
Crystal system
orthorhombic
Volume
1,254.19
ų
Cell a
12.0366
Å
Cell b
12.0366
Å
Cell c
12.0366
Å
α angle
121.10
°
β angle
116.22
°
γ angle
92.39
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr11InAs9
Sr
22.00 · 52.4%
In
2.00 · 4.8%
As
18.00 · 42.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.0941
eV/atom
Corrected total energy
-172.5187
eV
Raw total energy
-172.5187
eV
Electronic Structure
Indirect band gap
0.8659
eV
Direct band gap
0.8659
eV
DOS at Fermi level
-0.0223
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB9C11_2_spg45
Decomposition
Sr11InAs9
Computed at
2024-10-26 10:01:21.780604
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: agm008317793).
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 agm008317793
data_agm008317793
_cell_length_a 12.03664
_cell_length_b 12.03664
_cell_length_c 12.03664
_cell_angle_alpha 121.09688
_cell_angle_beta 116.22448
_cell_angle_gamma 92.38557
_cell_volume 1254.18811
_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 0.31919 0.31919 0.00000 1.00000
Sr2 Sr 0.17824 0.15389 0.33346 1.00000
Sr3 Sr 0.88514 0.25020 0.81969 1.00000
Sr4 Sr 0.81919 0.81919 0.00000 1.00000
Sr5 Sr 0.57754 0.31424 0.63172 1.00000
Sr6 Sr 0.31938 0.05408 0.62729 1.00000
Sr7 Sr 0.67824 0.34478 0.02435 1.00000
Sr8 Sr 0.92678 0.55408 0.73469 1.00000
Sr9 Sr 0.06490 0.26357 0.64132 1.00000
Sr10 Sr 0.43051 0.06545 0.18031 1.00000
Sr11 Sr 0.56490 0.92358 0.80133 1.00000
Sr12 Sr 0.07754 0.44582 0.26329 1.00000
Sr13 Sr 0.81938 0.19209 0.26531 1.00000
Sr14 Sr 0.93051 0.75020 0.36506 1.00000
Sr15 Sr 0.62225 0.42358 0.35868 1.00000
Sr16 Sr 0.12225 0.76357 0.19867 1.00000
Sr17 Sr 0.38514 0.56545 0.63494 1.00000
Sr18 Sr 0.32043 0.65389 0.97565 1.00000
Sr19 Sr 0.68252 0.94582 0.36828 1.00000
Sr20 Sr 0.82043 0.84478 0.66654 1.00000
Sr21 Sr 0.18252 0.81424 0.73671 1.00000
Sr22 Sr 0.42678 0.69209 0.37271 1.00000
In1 In 0.60461 0.60461 0.00000 1.00000
In2 In 0.10461 0.10461 0.00000 1.00000
As1 As 0.99881 0.99048 0.35093 1.00000
As2 As 0.59944 0.03472 0.62735 1.00000
As3 As 0.63955 0.64788 0.64907 1.00000
As4 As 0.38016 0.36885 0.75276 1.00000
As5 As 0.32392 0.33094 0.28053 1.00000
As6 As 0.25011 0.75011 0.50000 1.00000
As7 As 0.82392 0.54339 0.99298 1.00000
As8 As 0.75011 0.25011 0.50000 1.00000
As9 As 0.11609 0.86885 0.98868 1.00000
As10 As 0.13955 0.49048 0.99167 1.00000
As11 As 0.49881 0.14788 0.00833 1.00000
As12 As 0.61609 0.62740 0.24724 1.00000
As13 As 0.05041 0.04339 0.71947 1.00000
As14 As 0.09944 0.47209 0.56472 1.00000
As15 As 0.90737 0.53472 0.43528 1.00000
As16 As 0.55041 0.83094 0.00702 1.00000
As17 As 0.40737 0.97209 0.37265 1.00000
As18 As 0.88016 0.12740 0.01132 1.00000
