Ba6H2O
Alexandria ALEXAlex-ID: agm005808970 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2476_spg15
BaH2 Ba BaO
2023-07-07 10:30:47.983149
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808970).
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 agm005808970
data_agm005808970
_cell_length_a 7.07610
_cell_length_b 10.87665
_cell_length_c 10.87665
_cell_angle_alpha 92.56680
_cell_angle_beta 76.25197
_cell_angle_gamma 76.25196
_cell_volume 785.27277
_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 0.38787 0.70286 0.57241 1.00000
Ba2 Ba 0.11213 0.42759 0.29714 1.00000
Ba3 Ba 0.61213 0.29714 0.42759 1.00000
Ba4 Ba 0.88787 0.57241 0.70286 1.00000
Ba5 Ba 0.87036 0.84994 0.42017 1.00000
Ba6 Ba 0.62964 0.57983 0.15006 1.00000
Ba7 Ba 0.12964 0.15006 0.57983 1.00000
Ba8 Ba 0.37036 0.42017 0.84994 1.00000
Ba9 Ba 0.07518 0.82301 0.97909 1.00000
Ba10 Ba 0.42482 0.02091 0.17699 1.00000
Ba11 Ba 0.92482 0.17699 0.02091 1.00000
Ba12 Ba 0.57518 0.97909 0.82301 1.00000
H1 H 0.18042 0.63406 0.78344 1.00000
H2 H 0.31958 0.21656 0.36594 1.00000
H3 H 0.81958 0.36594 0.21656 1.00000
H4 H 0.68042 0.78344 0.63406 1.00000
O1 O 0.25000 0.00167 0.99833 1.00000
O2 O 0.75000 0.99833 0.00167 1.00000
Get direct link