Ba4H2I5
Alexandria ALEXAlex-ID: agm006347376 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_84_spg2
BaHI Ba BaI2
2024-02-23 22:19:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006347376).
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 agm006347376
data_agm006347376
_cell_length_a 9.90770
_cell_length_b 9.90770
_cell_length_c 11.54402
_cell_angle_alpha 71.13753
_cell_angle_beta 71.13753
_cell_angle_gamma 28.10085
_cell_volume 503.24687
_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 0.62138 0.62138 0.94532 1.00000
Ba2 Ba 0.01409 0.01409 0.72000 1.00000
Ba3 Ba 0.37862 0.37862 0.05468 1.00000
Ba4 Ba 0.98591 0.98591 0.28000 1.00000
H1 H 0.50696 0.50696 0.84411 1.00000
H2 H 0.49304 0.49304 0.15589 1.00000
I1 I 0.18958 0.18958 0.71480 1.00000
I2 I 0.81042 0.81042 0.28520 1.00000
I3 I 0.16964 0.16964 0.12922 1.00000
I4 I 0.50000 0.50000 0.50000 1.00000
I5 I 0.83036 0.83036 0.87078 1.00000
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