Ba2Na(H4O3)2
Alexandria ALEXAlex-ID: agm006705266 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D8_25_spg6
NaH7O2 NaH3O2 Ba(HO)2
2024-02-25 01:52:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006705266).
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 agm006705266
data_agm006705266
_cell_length_a 4.14922
_cell_length_b 6.06845
_cell_length_c 9.82908
_cell_angle_alpha 87.73914
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 247.29664
_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 0.50000 0.30097 0.32123 1.00000
Ba2 Ba 0.50000 0.84072 0.92193 1.00000
Na1 Na 0.00000 0.64719 0.63754 1.00000
H1 H 0.30436 0.83679 0.24488 1.00000
H2 H 0.69564 0.83679 0.24488 1.00000
H3 H 0.69332 0.03791 0.63031 1.00000
H4 H 0.30668 0.03791 0.63031 1.00000
H5 H 0.00000 0.94879 0.40610 1.00000
H6 H 0.00000 0.17781 0.77067 1.00000
H7 H 0.00000 0.64002 0.37781 1.00000
H8 H 0.00000 0.45096 0.91818 1.00000
O1 O 0.50000 0.76227 0.20320 1.00000
O2 O 0.50000 0.01526 0.56883 1.00000
O3 O 0.00000 0.97514 0.30740 1.00000
O4 O 0.00000 0.02541 0.74087 1.00000
O5 O 0.00000 0.49914 0.43023 1.00000
O6 O 0.00000 0.59257 0.86610 1.00000
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