Sr4CaI8
Alexandria ALEXAlex-ID: agm098037547 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_543_spg12
Ca SrI2
2025-06-20 19:56:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098037547).
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 agm098037547
data_agm098037547
_cell_length_a 7.79841
_cell_length_b 9.64066
_cell_length_c 10.04262
_cell_angle_alpha 58.27240
_cell_angle_beta 96.29619
_cell_angle_gamma 94.56282
_cell_volume 638.10304
_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 0.88934 0.98817 0.01515 1.00000
Sr2 Sr 0.01526 0.49726 0.01513 1.00000
Sr3 Sr 0.03187 0.45198 0.55065 1.00000
Sr4 Sr 0.04083 0.98217 0.52143 1.00000
Ca1 Ca 0.36983 0.08427 0.91807 1.00000
I1 I 0.22058 0.14710 0.17595 1.00000
I2 I 0.21251 0.70784 0.16836 1.00000
I3 I 0.25895 0.63917 0.71708 1.00000
I4 I 0.34983 0.22464 0.55949 1.00000
I5 I 0.78831 0.78600 0.38322 1.00000
I6 I 0.80879 0.31445 0.33770 1.00000
I7 I 0.73827 0.35679 0.83112 1.00000
I8 I 0.77563 0.82015 0.80665 1.00000
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