BaH3I2
Alexandria ALEXAlex-ID: agm005697112 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1968_spg70
H2 BaI2
2023-07-10 18:34:58.889499
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697112).
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 agm005697112
data_agm005697112
_cell_length_a 9.61456
_cell_length_b 9.30725
_cell_length_c 10.48846
_cell_angle_alpha 76.30595
_cell_angle_beta 62.71997
_cell_angle_gamma 58.90155
_cell_volume 714.28509
_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 0.56872 0.86257 0.50000 1.00000
Ba2 Ba 0.18128 0.63743 1.00000 1.00000
Ba3 Ba 0.93128 0.13743 0.50000 1.00000
Ba4 Ba 0.81872 0.36257 0.00000 1.00000
H1 H 0.54637 0.68225 0.03967 1.00000
H2 H 0.26829 0.31775 0.96033 1.00000
H3 H 0.77138 0.68225 0.96033 1.00000
H4 H 0.41396 0.31775 0.03967 1.00000
H5 H 0.20363 0.81775 0.46033 1.00000
H6 H 0.48171 0.18225 0.53967 1.00000
H7 H 0.97862 0.81775 0.53967 1.00000
H8 H 0.40322 0.19356 0.50000 1.00000
H9 H 0.65322 0.69356 1.00000 1.00000
H10 H 0.34678 0.30644 0.00000 1.00000
H11 H 0.09678 0.80644 0.50000 1.00000
H12 H 0.33604 0.18225 0.46033 1.00000
I1 I 0.86740 0.50000 0.26520 1.00000
I2 I 0.11740 0.00000 0.76519 1.00000
I3 I 0.88260 1.00000 0.23480 1.00000
I4 I 0.63260 0.50000 0.73481 1.00000
I5 I 0.36750 1.00000 0.26501 1.00000
I6 I 0.63250 0.00000 0.73499 1.00000
I7 I 0.38250 0.50000 0.23499 1.00000
I8 I 0.11750 0.50000 0.76501 1.00000
