Ba4SbI5
Alexandria ALEXAlex-ID: agm014728561 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_175_spg12
Ba3SbI3 BaI2
2024-09-13 12:56:38.540880
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014728561).
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
@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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# CIF generated by HEAS from Alexandria entry agm014728561
data_agm014728561
_cell_length_a 11.48967
_cell_length_b 11.48967
_cell_length_c 11.48967
_cell_angle_alpha 153.67152
_cell_angle_beta 131.04922
_cell_angle_gamma 56.42878
_cell_volume 504.44324
_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
Ba1 Ba 0.17542 0.67542 0.50000 1.00000
Ba2 Ba 0.24102 0.00000 0.24102 1.00000
Ba3 Ba 0.82458 0.32458 0.50000 1.00000
Ba4 Ba 0.75898 0.00000 0.75898 1.00000
Sb1 Sb 0.00000 0.50000 0.50000 1.00000
I1 I 0.42271 0.17160 0.25112 1.00000
I2 I 0.92048 0.17160 0.74888 1.00000
I3 I 0.07952 0.82840 0.25112 1.00000
I4 I 0.50000 0.50000 0.00000 1.00000
I5 I 0.57729 0.82840 0.74888 1.00000
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