CaRe2
Alexandria ALEXAlex-ID: agm005482059 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_380_spg140
Re Ca
2023-03-19 07:01:55.899655
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005482059).
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
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# CIF generated by HEAS from Alexandria entry agm005482059
data_agm005482059
_cell_length_a 5.48747
_cell_length_b 5.48747
_cell_length_c 5.48747
_cell_angle_alpha 100.96305
_cell_angle_beta 100.96305
_cell_angle_gamma 128.29044
_cell_volume 116.71176
_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 0.25000 0.00000 1.00000
Ca2 Ca 0.75000 0.75000 0.00000 1.00000
Re1 Re 0.61828 0.88172 0.50000 1.00000
Re2 Re 0.38172 0.11828 0.50000 1.00000
Re3 Re 0.88172 0.38172 0.26343 1.00000
Re4 Re 0.11828 0.61828 0.73657 1.00000
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