Ba5In5H2
Alexandria ALEXAlex-ID: agm006356930 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C5_218_spg12
Ba3In5 BaIn BaH2
2024-02-23 22:44:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006356930).
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 agm006356930
data_agm006356930
_cell_length_a 7.47464
_cell_length_b 7.47464
_cell_length_c 13.54549
_cell_angle_alpha 64.73097
_cell_angle_beta 64.73097
_cell_angle_gamma 37.64290
_cell_volume 412.52881
_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 0.85148 0.85148 0.85657 1.00000
Ba2 Ba 0.38079 0.38079 0.33128 1.00000
Ba3 Ba 0.61921 0.61921 0.66872 1.00000
Ba4 Ba 0.14852 0.14852 0.14343 1.00000
Ba5 Ba 0.00000 0.00000 0.50000 1.00000
In1 In 0.50000 0.50000 0.00000 1.00000
In2 In 0.32161 0.32161 0.66955 1.00000
In3 In 0.12634 0.12634 0.88057 1.00000
In4 In 0.87366 0.87366 0.11943 1.00000
In5 In 0.67839 0.67839 0.33045 1.00000
H1 H 0.96622 0.96622 0.32210 1.00000
H2 H 0.03378 0.03378 0.67790 1.00000
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