Ca(FeI3)2
Alexandria ALEXAlex-ID: agm005809014 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_728_spg15
FeI2 CaI2
2023-07-06 15:09:50.413206
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809014).
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 agm005809014
data_agm005809014
_cell_length_a 7.66938
_cell_length_b 10.84990
_cell_length_c 10.84990
_cell_angle_alpha 78.89679
_cell_angle_beta 113.20136
_cell_angle_gamma 113.20136
_cell_volume 761.96794
_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 0.25000 0.74803 0.25197 1.00000
Ca2 Ca 0.75000 0.25197 0.74803 1.00000
Fe1 Fe 0.22555 0.38342 0.21141 1.00000
Fe2 Fe 0.27445 0.78859 0.61658 1.00000
Fe3 Fe 0.77445 0.61658 0.78859 1.00000
Fe4 Fe 0.72555 0.21141 0.38342 1.00000
I1 I 0.45913 0.27929 0.42859 1.00000
I2 I 0.04087 0.57141 0.72071 1.00000
I3 I 0.54087 0.72071 0.57141 1.00000
I4 I 0.95913 0.42859 0.27929 1.00000
I5 I 0.95421 0.14891 0.61526 1.00000
I6 I 0.54579 0.38474 0.85109 1.00000
I7 I 0.04579 0.85109 0.38474 1.00000
I8 I 0.45421 0.61526 0.14891 1.00000
I9 I 0.05589 0.20734 0.03040 1.00000
I10 I 0.44411 0.96960 0.79266 1.00000
I11 I 0.94411 0.79266 0.96960 1.00000
I12 I 0.55589 0.03040 0.20734 1.00000
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