Ba3Ca7Sb2
Alexandria ALEXAlex-ID: agm101193370 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_54_spg12
BaCaSb Ba Ca
2025-05-15 17:44:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101193370).
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 agm101193370
data_agm101193370
_cell_length_a 11.79306
_cell_length_b 11.79306
_cell_length_c 11.79306
_cell_angle_alpha 37.33679
_cell_angle_beta 37.33679
_cell_angle_gamma 37.33679
_cell_volume 540.90186
_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 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.85505 0.85505 0.85505 1.00000
Ba3 Ba 0.14495 0.14495 0.14495 1.00000
Ca1 Ca 0.50000 0.50000 0.50000 1.00000
Ca2 Ca 0.43012 0.43012 0.93258 1.00000
Ca3 Ca 0.93258 0.43012 0.43012 1.00000
Ca4 Ca 0.43012 0.93258 0.43012 1.00000
Ca5 Ca 0.56988 0.56988 0.06742 1.00000
Ca6 Ca 0.56988 0.06742 0.56988 1.00000
Ca7 Ca 0.06742 0.56988 0.56988 1.00000
Sb1 Sb 0.66625 0.66625 0.66625 1.00000
Sb2 Sb 0.33375 0.33375 0.33375 1.00000
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