Ba6P2Cl3O
Alexandria ALEXAlex-ID: agm004596038 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
Ba2Cl2O Ba2PCl BaO Ba
2022-06-28 14:30:35.219864
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004596038).
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 agm004596038
data_agm004596038
_cell_length_a 7.70999
_cell_length_b 7.70999
_cell_length_c 8.05882
_cell_angle_alpha 99.23179
_cell_angle_beta 99.23179
_cell_angle_gamma 120.02197
_cell_volume 392.83070
_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 0.92785 0.61649 0.78422 1.00000
Ba2 Ba 0.76192 0.76192 0.21494 1.00000
Ba3 Ba 0.07215 0.38351 0.21578 1.00000
Ba4 Ba 0.61649 0.92785 0.78422 1.00000
Ba5 Ba 0.23808 0.23808 0.78506 1.00000
Ba6 Ba 0.38351 0.07215 0.21578 1.00000
P1 P 0.33376 0.66624 0.00000 1.00000
P2 P 0.66624 0.33376 0.00000 1.00000
Cl1 Cl 0.17270 0.82730 0.50000 1.00000
Cl2 Cl 0.82730 0.17270 0.50000 1.00000
Cl3 Cl 0.50000 0.50000 0.50000 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
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