Ba4Ag3
Alexandria ALEXAlex-ID: agm010067597 · Space group: I-43d (#220)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4_8_spg220
Ba3Ag2 BaAg
2024-05-28 04:10:27.223976
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010067597).
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 agm010067597
data_agm010067597
_cell_length_a 9.02962
_cell_length_b 9.02962
_cell_length_c 9.02962
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 566.74420
_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 0.87252 0.50000 0.00000 1.00000
Ba2 Ba 0.50000 0.00000 0.87252 1.00000
Ba3 Ba 0.62748 0.62748 0.62748 1.00000
Ba4 Ba 0.00000 0.87252 0.50000 1.00000
Ba5 Ba 0.50000 0.00000 0.37234 1.00000
Ba6 Ba 0.37234 0.50000 0.00000 1.00000
Ba7 Ba 0.12766 0.12766 0.12766 1.00000
Ba8 Ba 0.00000 0.37234 0.50000 1.00000
Ag1 Ag 0.37456 0.25000 0.62456 1.00000
Ag2 Ag 0.12544 0.75000 0.87544 1.00000
Ag3 Ag 0.87544 0.12544 0.75000 1.00000
Ag4 Ag 0.62456 0.37456 0.25000 1.00000
Ag5 Ag 0.75000 0.87544 0.12544 1.00000
Ag6 Ag 0.25000 0.62456 0.37456 1.00000
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