InBiI4
Alexandria ALEXAlex-ID: agm005779175 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1331_spg15
BiI3 InI
2023-07-28 14:19:28.619424
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779175).
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 agm005779175
data_agm005779175
_cell_length_a 7.80399
_cell_length_b 8.83281
_cell_length_c 10.53355
_cell_angle_alpha 108.15076
_cell_angle_beta 104.38739
_cell_angle_gamma 106.91070
_cell_volume 612.49136
_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
In1 In 0.56876 0.31876 0.63752 1.00000
In2 In 0.43124 0.68124 0.36248 1.00000
Bi1 Bi 0.68246 0.93246 0.86493 1.00000
Bi2 Bi 0.31754 0.06754 0.13507 1.00000
I1 I 0.05039 0.26875 0.11023 1.00000
I2 I 0.19745 0.97023 0.36243 1.00000
I3 I 0.55984 0.84148 0.11023 1.00000
I4 I 0.66498 0.39220 0.36243 1.00000
I5 I 0.33502 0.60780 0.63757 1.00000
I6 I 0.44016 0.15852 0.88977 1.00000
I7 I 0.80255 0.02977 0.63757 1.00000
I8 I 0.94961 0.73125 0.88977 1.00000
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