Ba6Sr4Ca
Alexandria ALEXAlex-ID: agm006088055 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_191_spg121
Ba15Sr Sr Ca
2023-10-03 23:13:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006088055).
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 agm006088055
data_agm006088055
_cell_length_a 11.67212
_cell_length_b 11.67212
_cell_length_c 11.67212
_cell_angle_alpha 57.42309
_cell_angle_beta 140.28350
_cell_angle_gamma 140.28350
_cell_volume 643.73910
_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 0.80106 0.44590 1.00000
Ba2 Ba 0.00000 0.44590 0.80106 1.00000
Ba3 Ba 0.35516 0.55410 0.55410 1.00000
Ba4 Ba 0.50000 0.50000 0.00000 1.00000
Ba5 Ba 0.64484 0.19894 0.19894 1.00000
Ba6 Ba 0.50000 0.00000 0.50000 1.00000
Sr1 Sr 1.00000 0.63722 0.00996 1.00000
Sr2 Sr 0.37274 0.36278 0.36278 1.00000
Sr3 Sr 0.00000 0.00996 0.63722 1.00000
Sr4 Sr 0.62726 0.99004 0.99004 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
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