BaZnI4
Alexandria ALEXAlex-ID: agm005793054 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_19_spg141
ZnI2 BaI2
2023-08-05 05:08:06.460458
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005793054).
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 agm005793054
data_agm005793054
_cell_length_a 9.16995
_cell_length_b 9.16950
_cell_length_c 9.16857
_cell_angle_alpha 75.11537
_cell_angle_beta 75.11361
_cell_angle_gamma 119.09920
_cell_volume 580.66882
_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 0.87500 0.62499 0.25001 1.00000
Ba2 Ba 0.12500 0.37499 0.74999 1.00000
Zn1 Zn 0.62498 0.87499 0.75002 1.00000
Zn2 Zn 0.37502 0.12500 0.24997 1.00000
I1 I 0.26158 0.69311 0.93153 1.00000
I2 I 0.62462 0.69312 0.56847 1.00000
I3 I 0.19312 0.12465 0.06848 1.00000
I4 I 0.73842 0.30688 0.06847 1.00000
I5 I 0.19307 0.76158 0.43155 1.00000
I6 I 0.80688 0.87534 0.93152 1.00000
I7 I 0.37538 0.30686 0.43153 1.00000
I8 I 0.80693 0.23840 0.56845 1.00000
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