Ba2NaH3
Alexandria ALEXAlex-ID: agm005808003 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_432_spg12
Ba2NaH2 Na BaH2
2023-07-10 00:28:40.131213
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808003).
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 agm005808003
data_agm005808003
_cell_length_a 4.46431
_cell_length_b 7.77372
_cell_length_c 10.73962
_cell_angle_alpha 111.25492
_cell_angle_beta 89.99996
_cell_angle_gamma 106.68691
_cell_volume 330.46062
_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 0.50287 0.00573 0.78158 1.00000
Ba2 Ba 0.49713 0.99427 0.21842 1.00000
Ba3 Ba 0.84142 0.68284 0.42119 1.00000
Ba4 Ba 0.15858 0.31716 0.57881 1.00000
Na1 Na 0.79447 0.58894 0.89977 1.00000
Na2 Na 0.20553 0.41106 0.10023 1.00000
H1 H 0.33796 0.67592 0.57225 1.00000
H2 H 0.99876 0.99752 0.64975 1.00000
H3 H 0.64981 0.29963 0.71022 1.00000
H4 H 0.35019 0.70037 0.28978 1.00000
H5 H 0.00124 0.00248 0.35025 1.00000
H6 H 0.66204 0.32408 0.42775 1.00000
Get direct link