Ba(HgO)3
Alexandria ALEXAlex-ID: agm003547925 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_146_spg148
BaHgO2 HgO Hg
2022-04-03 05:29:13.751742
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003547925).
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 agm003547925
data_agm003547925
_cell_length_a 6.34315
_cell_length_b 6.34315
_cell_length_c 8.80287
_cell_angle_alpha 68.88207
_cell_angle_beta 68.88207
_cell_angle_gamma 60.00000
_cell_volume 278.93134
_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 0.33206 0.33206 0.00383 1.00000
Ba2 Ba 0.66794 0.66794 0.99617 1.00000
Hg1 Hg 0.42633 0.81115 0.63631 1.00000
Hg2 Hg 0.81115 0.12621 0.63631 1.00000
Hg3 Hg 0.12621 0.42633 0.63631 1.00000
Hg4 Hg 0.87379 0.57367 0.36369 1.00000
Hg5 Hg 0.18885 0.87379 0.36369 1.00000
Hg6 Hg 0.57367 0.18885 0.36369 1.00000
O1 O 0.28221 0.57500 0.21888 1.00000
O2 O 0.92391 0.28221 0.21888 1.00000
O3 O 0.57500 0.92391 0.21888 1.00000
O4 O 0.42500 0.07609 0.78112 1.00000
O5 O 0.07609 0.71779 0.78112 1.00000
O6 O 0.71779 0.42500 0.78112 1.00000
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