MnAl2H3
Alexandria ALEXAlex-ID: agm007374882 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5823_spg14
MnAl MnAl2H7 Mn4Al11
2024-02-08 07:23:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007374882).
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 agm007374882
data_agm007374882
_cell_length_a 8.19103
_cell_length_b 5.34213
_cell_length_c 4.77514
_cell_angle_alpha 74.12105
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 200.97552
_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 0.14827 0.38471 0.40778 1.00000
Mn2 Mn 0.35173 0.88471 0.40778 1.00000
Mn3 Mn 0.64828 0.11529 0.59222 1.00000
Mn4 Mn 0.85172 0.61529 0.59222 1.00000
Al1 Al 0.80586 0.41700 0.16676 1.00000
Al2 Al 0.69414 0.91700 0.16676 1.00000
Al3 Al 0.44609 0.44408 0.26946 1.00000
Al4 Al 0.05391 0.94408 0.26946 1.00000
Al5 Al 0.94609 0.05592 0.73054 1.00000
Al6 Al 0.55391 0.55592 0.73054 1.00000
Al7 Al 0.30586 0.08300 0.83324 1.00000
Al8 Al 0.19414 0.58300 0.83324 1.00000
H1 H 0.52241 0.09648 0.31486 1.00000
H2 H 0.97759 0.59648 0.31486 1.00000
H3 H 0.05632 0.33200 0.13041 1.00000
H4 H 0.44368 0.83200 0.13041 1.00000
H5 H 0.27134 0.19106 0.26103 1.00000
H6 H 0.22866 0.69106 0.26103 1.00000
H7 H 0.77134 0.30894 0.73897 1.00000
H8 H 0.72866 0.80894 0.73897 1.00000
H9 H 0.55632 0.16800 0.86959 1.00000
H10 H 0.94368 0.66800 0.86959 1.00000
H11 H 0.02241 0.40352 0.68514 1.00000
H12 H 0.47759 0.90352 0.68514 1.00000
