ScMn11B
Alexandria ALEXAlex-ID: agm005697773 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC11_0_spg12
Mn2B ScMn2 Mn
2023-06-29 14:20:40.279483
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697773).
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 agm005697773
data_agm005697773
_cell_length_a 4.43426
_cell_length_b 6.21851
_cell_length_c 6.01654
_cell_angle_alpha 82.82831
_cell_angle_beta 68.37646
_cell_angle_gamma 70.19737
_cell_volume 145.10733
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.29712 0.22496 0.20879 1.00000
Mn2 Mn 0.70288 0.77504 0.79121 1.00000
Mn3 Mn 0.49409 0.77504 0.20879 1.00000
Mn4 Mn 0.50591 0.22496 0.79121 1.00000
Mn5 Mn 0.37102 0.63455 0.64444 1.00000
Mn6 Mn 0.62898 0.36545 0.35556 1.00000
Mn7 Mn 0.98454 0.36545 0.64444 1.00000
Mn8 Mn 0.01546 0.63455 0.35556 1.00000
Mn9 Mn 0.00000 0.50000 0.00000 1.00000
Mn10 Mn 0.50000 0.00000 0.50000 1.00000
Mn11 Mn 0.00000 0.00000 0.50000 1.00000
B1 B 0.50000 0.50000 0.00000 1.00000
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