Ba2IF3
Alexandria ALEXAlex-ID: agm005807325 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_6_spg12
BaIF BaF2
2023-08-17 19:33:48.468081
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807325).
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 agm005807325
data_agm005807325
_cell_length_a 4.46525
_cell_length_b 8.22602
_cell_length_c 10.16224
_cell_angle_alpha 113.36603
_cell_angle_beta 89.99999
_cell_angle_gamma 105.74820
_cell_volume 327.34102
_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
Ba1 Ba 0.49324 0.98648 0.77845 1.00000
Ba2 Ba 0.50676 0.01352 0.22155 1.00000
Ba3 Ba 0.83123 0.66246 0.39690 1.00000
Ba4 Ba 0.16877 0.33754 0.60310 1.00000
I1 I 0.85826 0.71651 0.91798 1.00000
I2 I 0.14174 0.28349 0.08202 1.00000
F1 F 0.32672 0.65345 0.56611 1.00000
F2 F 0.98133 0.96265 0.64300 1.00000
F3 F 0.61854 0.23708 0.68403 1.00000
F4 F 0.38146 0.76292 0.31597 1.00000
F5 F 0.01867 0.03735 0.35700 1.00000
F6 F 0.67328 0.34655 0.43389 1.00000
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