CrRe3B
Alexandria ALEXAlex-ID: agm005885877 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4851_spg12
Re CrB
2023-07-02 22:40:47.248326
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005885877).
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 agm005885877
data_agm005885877
_cell_length_a 5.63526
_cell_length_b 5.63526
_cell_length_c 5.62409
_cell_angle_alpha 58.42117
_cell_angle_beta 58.42118
_cell_angle_gamma 71.57942
_cell_volume 129.40731
_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
Cr1 Cr 0.07617 0.07617 0.61228 1.00000
Cr2 Cr 0.92383 0.92383 0.38772 1.00000
Re1 Re 0.98970 0.41058 0.81198 1.00000
Re2 Re 0.41058 0.98970 0.81198 1.00000
Re3 Re 0.58942 0.01030 0.18802 1.00000
Re4 Re 0.47730 0.47730 0.28237 1.00000
Re5 Re 0.01030 0.58942 0.18802 1.00000
Re6 Re 0.52270 0.52270 0.71763 1.00000
B1 B 0.78554 0.78554 0.88445 1.00000
B2 B 0.21446 0.21446 0.11555 1.00000
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