KBa8Sr5
Alexandria ALEXAlex-ID: agm006110012 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C8_67_spg82
Ba15Sr K Sr
2023-08-11 04:21:14.284264
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006110012).
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 agm006110012
data_agm006110012
_cell_length_a 10.57546
_cell_length_b 10.57546
_cell_length_c 10.57546
_cell_angle_alpha 112.89156
_cell_angle_beta 102.82791
_cell_angle_gamma 112.89156
_cell_volume 901.45795
_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
K1 K 0.25000 0.50000 0.75000 1.00000
Ba1 Ba 0.17810 0.74966 0.07797 1.00000
Ba2 Ba 0.92203 0.10013 0.67169 1.00000
Ba3 Ba 0.70237 0.24449 0.30759 1.00000
Ba4 Ba 0.69240 0.39478 0.93689 1.00000
Ba5 Ba 0.54211 0.60522 0.29763 1.00000
Ba6 Ba 0.57156 0.89987 0.82190 1.00000
Ba7 Ba 0.32831 0.25034 0.42844 1.00000
Ba8 Ba 0.06311 0.75551 0.45789 1.00000
Sr1 Sr 0.05425 0.33065 0.14859 1.00000
Sr2 Sr 0.85141 0.90566 0.18206 1.00000
Sr3 Sr 0.81794 0.66935 0.72360 1.00000
Sr4 Sr 0.50000 0.00000 0.50000 1.00000
Sr5 Sr 0.27640 0.09434 0.94575 1.00000
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