Ba3NaSb2H
Alexandria ALEXAlex-ID: agm006740945 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3_182_spg12
Ba2SbH BaNaSb
2025-04-18 02:17:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006740945).
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
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# CIF generated by HEAS from Alexandria entry agm006740945
data_agm006740945
_cell_length_a 9.97597
_cell_length_b 9.97597
_cell_length_c 5.00542
_cell_angle_alpha 75.47723
_cell_angle_beta 104.52277
_cell_angle_gamma 149.44716
_cell_volume 244.51550
_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 0.50000 0.50000 1.00000
Ba2 Ba 0.17393 0.82607 0.67375 1.00000
Ba3 Ba 0.82607 0.17393 0.32625 1.00000
Na1 Na 0.00000 0.00000 0.00000 1.00000
Sb1 Sb 0.63473 0.36527 0.13446 1.00000
Sb2 Sb 0.36527 0.63473 0.86554 1.00000
H1 H 0.00000 0.00000 0.50000 1.00000
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