Bi4(PI)3
Alexandria ALEXAlex-ID: agm071294725 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C4_353_spg212
Bi P BiI3
2024-08-07 06:04:48.799968
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071294725).
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 agm071294725
data_agm071294725
_cell_length_a 11.41816
_cell_length_b 11.41816
_cell_length_c 11.41816
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1488.63691
_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
Bi1 Bi 0.94823 0.94823 0.94823 1.00000
Bi2 Bi 0.55177 0.05177 0.44823 1.00000
Bi3 Bi 0.05177 0.44823 0.55177 1.00000
Bi4 Bi 0.44823 0.55177 0.05177 1.00000
Bi5 Bi 0.19823 0.69823 0.80177 1.00000
Bi6 Bi 0.30177 0.30177 0.30177 1.00000
Bi7 Bi 0.69823 0.80177 0.19823 1.00000
Bi8 Bi 0.80177 0.19823 0.69823 1.00000
Bi9 Bi 0.75958 0.75958 0.75958 1.00000
Bi10 Bi 0.74042 0.24042 0.25958 1.00000
Bi11 Bi 0.24042 0.25958 0.74042 1.00000
Bi12 Bi 0.25958 0.74042 0.24042 1.00000
Bi13 Bi 0.00958 0.50958 0.99042 1.00000
Bi14 Bi 0.49042 0.49042 0.49042 1.00000
Bi15 Bi 0.50958 0.99042 0.00958 1.00000
Bi16 Bi 0.99042 0.00958 0.50958 1.00000
P1 P 0.12500 0.46650 0.78350 1.00000
P2 P 0.37500 0.53350 0.28350 1.00000
P3 P 0.87500 0.96650 0.71650 1.00000
P4 P 0.62500 0.03350 0.21650 1.00000
P5 P 0.78350 0.12500 0.46650 1.00000
P6 P 0.28350 0.37500 0.53350 1.00000
P7 P 0.71650 0.87500 0.96650 1.00000
P8 P 0.21650 0.62500 0.03350 1.00000
P9 P 0.46650 0.78350 0.12500 1.00000
P10 P 0.53350 0.28350 0.37500 1.00000
P11 P 0.96650 0.71650 0.87500 1.00000
P12 P 0.03350 0.21650 0.62500 1.00000
I1 I 0.12500 0.72864 0.52136 1.00000
I2 I 0.37500 0.27136 0.02136 1.00000
I3 I 0.87500 0.22864 0.97864 1.00000
I4 I 0.62500 0.77136 0.47864 1.00000
I5 I 0.52136 0.12500 0.72864 1.00000
I6 I 0.02136 0.37500 0.27136 1.00000
I7 I 0.97864 0.87500 0.22864 1.00000
I8 I 0.47864 0.62500 0.77136 1.00000
I9 I 0.72864 0.52136 0.12500 1.00000
I10 I 0.27136 0.02136 0.37500 1.00000
I11 I 0.22864 0.97864 0.87500 1.00000
I12 I 0.77136 0.47864 0.62500 1.00000
