CaReIO4
Alexandria ALEXAlex-ID: agm064686757 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_538_spg12
CaReIO4
2024-12-29 01:02:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm064686757).
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 agm064686757
data_agm064686757
_cell_length_a 5.91567
_cell_length_b 7.23589
_cell_length_c 9.48578
_cell_angle_alpha 104.86273
_cell_angle_beta 90.08476
_cell_angle_gamma 113.97934
_cell_volume 356.00423
_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 0.70980 0.91937 0.78735 1.00000
Ca2 Ca 0.29020 0.08063 0.21265 1.00000
Re1 Re 0.38396 0.27132 0.66676 1.00000
Re2 Re 0.61604 0.72868 0.33324 1.00000
I1 I 0.85729 0.21531 0.11375 1.00000
I2 I 0.14271 0.78469 0.88625 1.00000
O1 O 0.64284 0.77668 0.52490 1.00000
O2 O 0.35716 0.22332 0.47510 1.00000
O3 O 0.47812 0.45671 0.24886 1.00000
O4 O 0.43297 0.84404 0.28060 1.00000
O5 O 0.08811 0.15954 0.72229 1.00000
O6 O 0.91189 0.84046 0.27771 1.00000
O7 O 0.56703 0.15596 0.71940 1.00000
O8 O 0.52188 0.54329 0.75114 1.00000
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