BaSr6Ca5
Alexandria ALEXAlex-ID: agm006116547 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_50_spg71
Ba15Sr Sr Ca
2023-08-20 07:53:35.808530
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116547).
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 agm006116547
data_agm006116547
_cell_length_a 10.93017
_cell_length_b 10.93017
_cell_length_c 5.85753
_cell_angle_alpha 105.57625
_cell_angle_beta 105.57626
_cell_angle_gamma 106.69371
_cell_volume 598.65980
_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
Sr1 Sr 0.42368 0.08725 0.25540 1.00000
Sr2 Sr 0.91275 0.57632 0.74460 1.00000
Sr3 Sr 0.26166 0.26166 0.76180 1.00000
Sr4 Sr 0.73834 0.73834 0.23820 1.00000
Sr5 Sr 0.08725 0.42368 0.25540 1.00000
Sr6 Sr 0.57632 0.91275 0.74460 1.00000
Ca1 Ca 0.83019 0.16981 0.50000 1.00000
Ca2 Ca 0.66995 0.33005 1.00000 1.00000
Ca3 Ca 0.50000 0.50000 0.50000 1.00000
Ca4 Ca 0.33005 0.66995 0.00000 1.00000
Ca5 Ca 0.16981 0.83019 0.50000 1.00000
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
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