Mn5Fe2BC2
Alexandria ALEXAlex-ID: agm003246770 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D5_7_spg62
Mn22FeC6 Mn2B C Fe
2021-12-18 13:18:28.618445
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003246770).
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 agm003246770
data_agm003246770
_cell_length_a 4.42252
_cell_length_b 6.78120
_cell_length_c 11.98703
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 359.49102
_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 0.77652 0.25000 0.09621 1.00000
Mn2 Mn 0.27652 0.25000 0.40379 1.00000
Mn3 Mn 0.22348 0.75000 0.90379 1.00000
Mn4 Mn 0.72348 0.75000 0.59621 1.00000
Mn5 Mn 0.54603 0.06082 0.69350 1.00000
Mn6 Mn 0.04603 0.43918 0.80650 1.00000
Mn7 Mn 0.45397 0.56082 0.30650 1.00000
Mn8 Mn 0.95397 0.93918 0.19350 1.00000
Mn9 Mn 0.45397 0.93918 0.30650 1.00000
Mn10 Mn 0.95397 0.56082 0.19350 1.00000
Mn11 Mn 0.54603 0.43918 0.69350 1.00000
Mn12 Mn 0.04603 0.06082 0.80650 1.00000
Mn13 Mn 0.74973 0.06052 0.47823 1.00000
Mn14 Mn 0.24973 0.43948 0.02177 1.00000
Mn15 Mn 0.25027 0.56052 0.52177 1.00000
Mn16 Mn 0.75027 0.93948 0.97823 1.00000
Mn17 Mn 0.25027 0.93948 0.52177 1.00000
Mn18 Mn 0.75027 0.56052 0.97823 1.00000
Mn19 Mn 0.74973 0.43948 0.47823 1.00000
Mn20 Mn 0.24973 0.06052 0.02177 1.00000
Fe1 Fe 0.54901 0.25000 0.87064 1.00000
Fe2 Fe 0.04901 0.25000 0.62936 1.00000
Fe3 Fe 0.45099 0.75000 0.12936 1.00000
Fe4 Fe 0.95099 0.75000 0.37064 1.00000
Fe5 Fe 0.78423 0.25000 0.30165 1.00000
Fe6 Fe 0.28423 0.25000 0.19835 1.00000
Fe7 Fe 0.21577 0.75000 0.69835 1.00000
Fe8 Fe 0.71577 0.75000 0.80165 1.00000
B1 B 0.95624 0.25000 0.93970 1.00000
B2 B 0.45624 0.25000 0.56030 1.00000
B3 B 0.04376 0.75000 0.06030 1.00000
B4 B 0.54376 0.75000 0.43970 1.00000
C1 C 0.54186 0.02411 0.14748 1.00000
C2 C 0.04186 0.47589 0.35252 1.00000
C3 C 0.45814 0.52411 0.85252 1.00000
C4 C 0.95814 0.97589 0.64748 1.00000
C5 C 0.45814 0.97589 0.85252 1.00000
C6 C 0.95814 0.52411 0.64748 1.00000
C7 C 0.54186 0.47589 0.14748 1.00000
C8 C 0.04186 0.02411 0.35252 1.00000
