Li2BiI5
Alexandria ALEXAlex-ID: agm005939677 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_969_spg1
BiI3 LiI
2023-08-27 14:49:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005939677).
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 agm005939677
data_agm005939677
_cell_length_a 6.24455
_cell_length_b 7.69454
_cell_length_c 7.63108
_cell_angle_alpha 82.97490
_cell_angle_beta 114.13131
_cell_angle_gamma 113.94071
_cell_volume 305.41571
_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
Li1 Li 0.43627 0.59296 0.22422 1.00000
Li2 Li 0.69259 0.46389 0.83091 1.00000
Bi1 Bi 0.06209 0.02780 0.02786 1.00000
I1 I 0.96183 0.63797 0.21629 1.00000
I2 I 0.36844 0.25291 0.41772 1.00000
I3 I 0.75547 0.80345 0.63781 1.00000
I4 I 0.16132 0.41729 0.83904 1.00000
I5 I 0.56198 0.02673 0.02914 1.00000
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