Ba3(Sr3Ca)2
Alexandria ALEXAlex-ID: agm003348890 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_166_spg139
Ba15Sr Sr Ca
2022-02-02 16:53:50.173410
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003348890).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm003348890
data_agm003348890
_cell_length_a 5.73337
_cell_length_b 5.73337
_cell_length_c 20.09975
_cell_angle_alpha 98.19964
_cell_angle_beta 98.19964
_cell_angle_gamma 90.00000
_cell_volume 647.12937
_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 0.79410 0.79410 0.58820 1.00000
Ba3 Ba 0.20590 0.20590 0.41180 1.00000
Sr1 Sr 0.11327 0.61327 0.22655 1.00000
Sr2 Sr 0.61327 0.11327 0.22655 1.00000
Sr3 Sr 0.88673 0.38673 0.77345 1.00000
Sr4 Sr 0.38673 0.88673 0.77345 1.00000
Sr5 Sr 0.68726 0.68726 0.37451 1.00000
Sr6 Sr 0.31274 0.31274 0.62549 1.00000
Ca1 Ca 0.45447 0.45447 0.90894 1.00000
Ca2 Ca 0.54553 0.54553 0.09106 1.00000
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