BaSr6Ca
Alexandria ALEXAlex-ID: agm015461776 · Space group: Fmmm (#69)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_232_spg69
Ba15Sr Sr Ca
2025-02-27 02:59:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015461776).
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 agm015461776
data_agm015461776
_cell_length_a 10.40400
_cell_length_b 9.48128
_cell_length_c 7.36657
_cell_angle_alpha 75.10032
_cell_angle_beta 61.72338
_cell_angle_gamma 43.17631
_cell_volume 433.15262
_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 0.50000 0.50000 0.50000 1.00000
Sr1 Sr 0.62442 0.62442 0.87558 1.00000
Sr2 Sr 0.87558 0.87558 0.62442 1.00000
Sr3 Sr 0.24528 0.24528 0.75472 1.00000
Sr4 Sr 0.12442 0.12442 0.37558 1.00000
Sr5 Sr 0.37558 0.37558 0.12442 1.00000
Sr6 Sr 0.75472 0.75472 0.24528 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
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