Mn4BH2
Alexandria ALEXAlex-ID: agm073029583 · Space group: F222 (#22)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_5849_spg22
Mn4H3 Mn2B MnH2
2024-10-28 21:10:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073029583).
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 agm073029583
data_agm073029583
_cell_length_a 7.97129
_cell_length_b 7.38847
_cell_length_c 4.18537
_cell_angle_alpha 82.03934
_cell_angle_beta 66.62868
_cell_angle_gamma 31.33198
_cell_volume 106.79671
_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 0.07816 0.07816 0.92184 1.00000
Mn2 Mn 0.92184 0.92184 0.07816 1.00000
Mn3 Mn 0.66466 0.33534 0.66466 1.00000
Mn4 Mn 0.33534 0.66466 0.33534 1.00000
Mn5 Mn 0.08543 0.41457 0.08543 1.00000
Mn6 Mn 0.41457 0.08543 0.41457 1.00000
Mn7 Mn 0.66950 0.66950 0.83050 1.00000
Mn8 Mn 0.83050 0.83050 0.66950 1.00000
B1 B 0.12323 0.12323 0.37677 1.00000
B2 B 0.37677 0.37677 0.12323 1.00000
H1 H 0.50309 0.78706 0.56316 1.00000
H2 H 0.78706 0.50309 0.14668 1.00000
H3 H 0.14668 0.56316 0.78706 1.00000
H4 H 0.56316 0.14668 0.50309 1.00000
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