InBF4
Alexandria ALEXAlex-ID: agm005753970 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1261_spg31
InBF4
2023-07-27 05:58:21.986562
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753970).
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 agm005753970
data_agm005753970
_cell_length_a 5.15029
_cell_length_b 5.49635
_cell_length_c 7.79655
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99999
_cell_angle_gamma 90.00000
_cell_volume 220.70328
_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 0.21422 0.01853 0.00000 1.00000
In2 In 0.78578 0.51853 0.50000 1.00000
B1 B 0.69507 0.52245 1.00000 1.00000
B2 B 0.30493 0.02245 0.50000 1.00000
F1 F 0.41953 0.52950 1.00000 1.00000
F2 F 0.77308 0.27373 1.00000 1.00000
F3 F 0.79305 0.64194 0.14773 1.00000
F4 F 0.20695 0.14194 0.35227 1.00000
F5 F 0.22692 0.77373 0.50000 1.00000
F6 F 0.58047 0.02950 0.50000 1.00000
F7 F 0.20695 0.14194 0.64773 1.00000
F8 F 0.79305 0.64194 0.85227 1.00000
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