Ba2Sr5Ca6
Alexandria ALEXAlex-ID: agm005659159 · Space group: Pbam (#55)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C6_77_spg55
Ba15Sr Sr Ca
2023-06-19 21:23:27.221980
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659159).
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 agm005659159
data_agm005659159
_cell_length_a 5.97877
_cell_length_b 14.00869
_cell_length_c 16.18337
_cell_angle_alpha 89.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1355.43450
_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 1.00000 0.39196 0.19314 1.00000
Ba2 Ba 0.00000 0.60804 0.80686 1.00000
Ba3 Ba 0.00000 0.89196 0.30686 1.00000
Ba4 Ba 1.00000 0.10804 0.69314 1.00000
Sr1 Sr 0.50000 0.41388 0.39109 1.00000
Sr2 Sr 0.50000 0.58612 0.60891 1.00000
Sr3 Sr 0.50000 0.91388 0.10891 1.00000
Sr4 Sr 0.50000 0.08612 0.89109 1.00000
Sr5 Sr 0.50000 0.63624 0.21896 1.00000
Sr6 Sr 0.50000 0.36376 0.78104 1.00000
Sr7 Sr 0.50000 0.13624 0.28104 1.00000
Sr8 Sr 0.50000 0.86376 0.71896 1.00000
Sr9 Sr 0.50000 0.50000 0.00000 1.00000
Sr10 Sr 0.50000 0.00000 0.50000 1.00000
Ca1 Ca 1.00000 0.20154 0.43099 1.00000
Ca2 Ca 0.00000 0.79846 0.56901 1.00000
Ca3 Ca 0.00000 0.70154 0.06901 1.00000
Ca4 Ca 1.00000 0.29846 0.93099 1.00000
Ca5 Ca 0.50000 0.25021 0.07131 1.00000
Ca6 Ca 0.50000 0.74979 0.92869 1.00000
Ca7 Ca 0.50000 0.75021 0.42869 1.00000
Ca8 Ca 0.50000 0.24979 0.57131 1.00000
Ca9 Ca 0.00000 0.59414 0.40484 1.00000
Ca10 Ca 1.00000 0.40586 0.59516 1.00000
Ca11 Ca 1.00000 0.09414 0.09516 1.00000
Ca12 Ca 0.00000 0.90586 0.90484 1.00000
