Ba4CaPa3Sb8
Alexandria ALEXAlex-ID: agm047362846 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Ca2PaSb3 Pa3Sb4 Pa3Sb Ba2PaSb3
2025-02-04 09:25:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047362846).
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
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# CIF generated by HEAS from Alexandria entry agm047362846
data_agm047362846
_cell_length_a 9.52031
_cell_length_b 9.52031
_cell_length_c 9.52031
_cell_angle_alpha 58.32162
_cell_angle_beta 58.32162
_cell_angle_gamma 58.32162
_cell_volume 586.70171
_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 0.50000 0.50000 0.50000 1.00000
Ba2 Ba 0.00000 0.00000 0.50000 1.00000
Ba3 Ba 0.50000 0.00000 0.00000 1.00000
Ba4 Ba 0.00000 0.50000 0.00000 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Pa1 Pa 0.00000 0.50000 0.50000 1.00000
Pa2 Pa 0.50000 0.00000 0.50000 1.00000
Pa3 Pa 0.50000 0.50000 0.00000 1.00000
Sb1 Sb 0.75763 0.27754 0.75763 1.00000
Sb2 Sb 0.27754 0.75763 0.75763 1.00000
Sb3 Sb 0.73544 0.73544 0.73544 1.00000
Sb4 Sb 0.75763 0.75763 0.27754 1.00000
Sb5 Sb 0.24237 0.24237 0.72246 1.00000
Sb6 Sb 0.26456 0.26456 0.26456 1.00000
Sb7 Sb 0.72246 0.24237 0.24237 1.00000
Sb8 Sb 0.24237 0.72246 0.24237 1.00000
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