Zr3Mn8Re
Alexandria ALEXAlex-ID: agm005991750 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_29_spg160
ZrMn12 Zr2Mn3Re ZrMn2
2023-09-08 11:22:30.672911
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005991750).
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 agm005991750
data_agm005991750
_cell_length_a 4.89212
_cell_length_b 4.89212
_cell_length_c 8.51694
_cell_angle_alpha 73.30964
_cell_angle_beta 73.30963
_cell_angle_gamma 60.00000
_cell_volume 166.53633
_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
Zr1 Zr 0.37519 0.37519 0.87443 1.00000
Zr2 Zr 0.99764 0.99764 0.00708 1.00000
Zr3 Zr 0.50187 0.50187 0.49439 1.00000
Mn1 Mn 0.93246 0.43620 0.19513 1.00000
Mn2 Mn 0.44163 0.93902 0.68032 1.00000
Mn3 Mn 0.43620 0.43620 0.19513 1.00000
Mn4 Mn 0.93902 0.93902 0.68032 1.00000
Mn5 Mn 0.18783 0.18783 0.43650 1.00000
Mn6 Mn 0.68751 0.68751 0.93747 1.00000
Mn7 Mn 0.43620 0.93246 0.19513 1.00000
Mn8 Mn 0.93902 0.44163 0.68032 1.00000
Re1 Re 0.87541 0.87541 0.37376 1.00000
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