Mn(Cr3B2)3
Alexandria ALEXAlex-ID: agm023720573 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C9_20_spg87
Cr5B3 Mn2B CrB
2024-11-14 03:07:45.773666
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm023720573).
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 agm023720573
data_agm023720573
_cell_length_a 6.28832
_cell_length_b 6.28832
_cell_length_c 6.28832
_cell_angle_alpha 129.05061
_cell_angle_beta 129.05061
_cell_angle_gamma 74.92915
_cell_volume 146.04976
_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
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.52341 0.02522 0.84224 1.00000
Cr2 Cr 0.18299 0.68117 0.15776 1.00000
Cr3 Cr 0.02522 0.18299 0.50181 1.00000
Cr4 Cr 0.68117 0.52341 0.49819 1.00000
Cr5 Cr 0.47659 0.97478 0.15776 1.00000
Cr6 Cr 0.81701 0.31883 0.84224 1.00000
Cr7 Cr 0.97478 0.81701 0.49819 1.00000
Cr8 Cr 0.31883 0.47659 0.50181 1.00000
Cr9 Cr 0.50000 0.50000 0.00000 1.00000
B1 B 0.88354 0.37933 0.26287 1.00000
B2 B 0.11646 0.62067 0.73713 1.00000
B3 B 0.37933 0.11646 0.49579 1.00000
B4 B 0.62067 0.88354 0.50421 1.00000
B5 B 0.25078 0.25078 0.00000 1.00000
B6 B 0.74922 0.74922 0.00000 1.00000
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