Ba8Ca3
Alexandria ALEXAlex-ID: agm005536166 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B8_84_spg12
Ca Ba
2023-05-28 05:34:58.501709
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005536166).
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 agm005536166
data_agm005536166
_cell_length_a 7.94394
_cell_length_b 7.94395
_cell_length_c 18.45270
_cell_angle_alpha 49.40930
_cell_angle_beta 49.40930
_cell_angle_gamma 50.22662
_cell_volume 622.42282
_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 0.18837 0.18837 0.44816 1.00000
Ba2 Ba 0.35537 0.35537 0.91578 1.00000
Ba3 Ba 0.64463 0.64463 0.08422 1.00000
Ba4 Ba 0.81163 0.81163 0.55184 1.00000
Ba5 Ba 0.56848 0.56848 0.34883 1.00000
Ba6 Ba 0.06982 0.06982 0.73936 1.00000
Ba7 Ba 0.93018 0.93018 0.26064 1.00000
Ba8 Ba 0.43152 0.43152 0.65117 1.00000
Ca1 Ca 0.29789 0.29789 0.16480 1.00000
Ca2 Ca 0.70211 0.70211 0.83520 1.00000
Ca3 Ca 0.00000 0.00000 0.00000 1.00000
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