NaBI4
Alexandria ALEXAlex-ID: agm005773104 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2631_spg14
BI3 NaI
2023-07-27 09:22:32.028409
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005773104).
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 agm005773104
data_agm005773104
_cell_length_a 7.41319
_cell_length_b 11.14503
_cell_length_c 12.46695
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 95.84801
_cell_volume 1024.66089
_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
Na1 Na 0.35400 0.16595 0.76196 1.00000
Na2 Na 0.14600 0.33405 0.26196 1.00000
Na3 Na 0.85400 0.66595 0.73804 1.00000
Na4 Na 0.64600 0.83405 0.23804 1.00000
B1 B 0.86341 0.23630 0.81751 1.00000
B2 B 0.63659 0.26370 0.31751 1.00000
B3 B 0.36341 0.73630 0.68249 1.00000
B4 B 0.13659 0.76370 0.18249 1.00000
I1 I 0.69715 0.06453 0.86729 1.00000
I2 I 0.97555 0.21179 0.65093 1.00000
I3 I 0.82145 0.11298 0.31444 1.00000
I4 I 0.40517 0.21830 0.43337 1.00000
I5 I 0.67855 0.38702 0.81444 1.00000
I6 I 0.09483 0.28170 0.93337 1.00000
I7 I 0.52445 0.28821 0.15093 1.00000
I8 I 0.80285 0.43547 0.36729 1.00000
I9 I 0.19715 0.56453 0.63271 1.00000
I10 I 0.47555 0.71179 0.84907 1.00000
I11 I 0.90517 0.71830 0.06663 1.00000
I12 I 0.32145 0.61298 0.18556 1.00000
I13 I 0.59483 0.78170 0.56663 1.00000
I14 I 0.17855 0.88702 0.68556 1.00000
I15 I 0.02445 0.78821 0.34907 1.00000
I16 I 0.30285 0.93547 0.13271 1.00000
