Ca2IF3
Alexandria ALEXAlex-ID: agm005807316 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_183_spg12
CaI2 CaF2
2023-08-17 19:26:38.555638
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807316).
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 agm005807316
data_agm005807316
_cell_length_a 3.93300
_cell_length_b 7.33573
_cell_length_c 8.99501
_cell_angle_alpha 108.29502
_cell_angle_beta 89.99998
_cell_angle_gamma 105.54951
_cell_volume 236.37592
_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
Ca1 Ca 0.48381 0.96762 0.77228 1.00000
Ca2 Ca 0.51619 0.03238 0.22772 1.00000
Ca3 Ca 0.84006 0.68011 0.41316 1.00000
Ca4 Ca 0.15994 0.31989 0.58684 1.00000
I1 I 0.85872 0.71743 0.94257 1.00000
I2 I 0.14128 0.28257 0.05743 1.00000
F1 F 0.32214 0.64429 0.57889 1.00000
F2 F 0.97417 0.94835 0.63979 1.00000
F3 F 0.61671 0.23341 0.67909 1.00000
F4 F 0.38329 0.76659 0.32091 1.00000
F5 F 0.02583 0.05165 0.36021 1.00000
F6 F 0.67786 0.35571 0.42111 1.00000
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