Ba9Au2O
Alexandria ALEXAlex-ID: agm101263295 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_495_spg1
Ba3Au Ba BaO
2025-05-20 14:53:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101263295).
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 agm101263295
data_agm101263295
_cell_length_a 4.48240
_cell_length_b 12.19550
_cell_length_c 12.37922
_cell_angle_alpha 112.29397
_cell_angle_beta 79.59277
_cell_angle_gamma 90.09603
_cell_volume 614.16279
_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 0.64245 0.78803 0.13523 1.00000
Ba2 Ba 0.30170 0.47140 0.80992 1.00000
Ba3 Ba 0.98157 0.47708 0.45404 1.00000
Ba4 Ba 0.64284 0.43434 0.12977 1.00000
Ba5 Ba 0.17449 0.05383 0.07094 1.00000
Ba6 Ba 0.48612 0.15278 0.43764 1.00000
Ba7 Ba 0.80400 0.79867 0.80862 1.00000
Ba8 Ba 0.83017 0.13126 0.75706 1.00000
Ba9 Ba 0.47143 0.80194 0.47817 1.00000
Au1 Au 0.07346 0.64443 0.27183 1.00000
Au2 Au 0.89539 0.31544 0.62049 1.00000
O1 O 0.69638 0.93080 0.02629 1.00000
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