Sr3Ca7
Alexandria ALEXAlex-ID: agm010133110 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B7_79_spg2
Ca Sr
2024-05-10 23:59:35.892430
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010133110).
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 agm010133110
data_agm010133110
_cell_length_a 6.92069
_cell_length_b 8.03325
_cell_length_c 8.95172
_cell_angle_alpha 76.95329
_cell_angle_beta 75.16076
_cell_angle_gamma 73.75083
_cell_volume 455.45014
_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 0.00000 0.00000 0.00000 1.00000
Sr2 Sr 0.79113 0.20470 0.40575 1.00000
Sr3 Sr 0.20887 0.79530 0.59425 1.00000
Ca1 Ca 0.00000 0.50000 0.00000 1.00000
Ca2 Ca 0.80144 0.69597 0.39878 1.00000
Ca3 Ca 0.19856 0.30403 0.60122 1.00000
Ca4 Ca 0.60052 0.89612 0.80314 1.00000
Ca5 Ca 0.39948 0.10388 0.19686 1.00000
Ca6 Ca 0.59810 0.40159 0.80561 1.00000
Ca7 Ca 0.40190 0.59841 0.19439 1.00000
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