BaSr3Ca5
Alexandria ALEXAlex-ID: agm003565744 · Space group: P6_3/mcm (#193)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_128_spg193
Ba15Sr Sr Ca
2022-03-24 19:42:19.991249
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003565744).
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 agm003565744
data_agm003565744
_cell_length_a 7.87157
_cell_length_b 11.33293
_cell_length_c 11.33293
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 875.54003
_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 0.50000 0.00000 0.00000 1.00000
Sr1 Sr 0.75000 0.33537 0.00000 1.00000
Sr2 Sr 0.75000 0.66463 0.66463 1.00000
Sr3 Sr 0.75000 0.00000 0.33537 1.00000
Sr4 Sr 0.25000 0.66463 0.00000 1.00000
Sr5 Sr 0.25000 0.33537 0.33537 1.00000
Sr6 Sr 0.25000 0.00000 0.66463 1.00000
Ca1 Ca 0.00000 0.33333 0.66667 1.00000
Ca2 Ca 0.50000 0.66667 0.33333 1.00000
Ca3 Ca 0.00000 0.66667 0.33333 1.00000
Ca4 Ca 0.50000 0.33333 0.66667 1.00000
Ca5 Ca 0.75000 0.65965 0.00000 1.00000
Ca6 Ca 0.75000 0.34035 0.34035 1.00000
Ca7 Ca 0.75000 0.00000 0.65965 1.00000
Ca8 Ca 0.25000 0.34035 0.00000 1.00000
Ca9 Ca 0.25000 0.65965 0.65965 1.00000
Ca10 Ca 0.25000 0.00000 0.34035 1.00000
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