Ni4(Bi4I)3
Alexandria ALEXAlex-ID: agm005286789 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C12_38_spg63
NiBi2 BiI3 Bi
2023-03-27 12:49:57.203681
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286789).
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 agm005286789
data_agm005286789
_cell_length_a 8.34747
_cell_length_b 8.34747
_cell_length_c 34.85556
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 151.41081
_cell_volume 1162.21861
_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
Ni1 Ni 0.51536 0.48464 0.85328 1.00000
Ni2 Ni 0.48464 0.51536 0.14672 1.00000
Ni3 Ni 0.48464 0.51536 0.35328 1.00000
Ni4 Ni 0.51536 0.48464 0.64672 1.00000
Ni5 Ni 0.93830 0.06170 0.87905 1.00000
Ni6 Ni 0.06170 0.93830 0.12095 1.00000
Ni7 Ni 0.06170 0.93830 0.37905 1.00000
Ni8 Ni 0.93830 0.06170 0.62095 1.00000
Bi1 Bi 0.98333 0.01667 0.80206 1.00000
Bi2 Bi 0.01667 0.98333 0.19794 1.00000
Bi3 Bi 0.01667 0.98333 0.30206 1.00000
Bi4 Bi 0.98333 0.01667 0.69794 1.00000
Bi5 Bi 0.34027 0.65973 0.85366 1.00000
Bi6 Bi 0.65973 0.34027 0.14634 1.00000
Bi7 Bi 0.65973 0.34027 0.35366 1.00000
Bi8 Bi 0.34027 0.65973 0.64634 1.00000
Bi9 Bi 0.11148 0.88852 0.87935 1.00000
Bi10 Bi 0.88852 0.11148 0.12065 1.00000
Bi11 Bi 0.88852 0.11148 0.37935 1.00000
Bi12 Bi 0.11148 0.88852 0.62065 1.00000
Bi13 Bi 0.46948 0.53052 0.93066 1.00000
Bi14 Bi 0.53052 0.46948 0.06934 1.00000
Bi15 Bi 0.53052 0.46948 0.43066 1.00000
Bi16 Bi 0.46948 0.53052 0.56934 1.00000
Bi17 Bi 0.64088 0.35912 0.80161 1.00000
Bi18 Bi 0.35912 0.64088 0.19839 1.00000
Bi19 Bi 0.35912 0.64088 0.30161 1.00000
Bi20 Bi 0.64088 0.35912 0.69839 1.00000
Bi21 Bi 0.80981 0.19019 0.92814 1.00000
Bi22 Bi 0.19019 0.80981 0.07186 1.00000
Bi23 Bi 0.19019 0.80981 0.42814 1.00000
Bi24 Bi 0.80981 0.19019 0.57186 1.00000
I1 I 0.13022 0.86978 0.97561 1.00000
I2 I 0.86978 0.13022 0.02439 1.00000
I3 I 0.86978 0.13022 0.47561 1.00000
I4 I 0.13022 0.86978 0.52439 1.00000
I5 I 0.32101 0.67899 0.75000 1.00000
I6 I 0.67899 0.32101 0.25000 1.00000
