BaMnH6
Alexandria ALEXAlex-ID: agm111439142 · Space group: P3m1 (#156)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_2225_spg6
Ba(MnH4)2 Ba2MnH6 H2
2025-06-26 08:59:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm111439142).
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 agm111439142
data_agm111439142
_cell_length_a 4.47508
_cell_length_b 5.28914
_cell_length_c 5.28563
_cell_angle_alpha 119.95476
_cell_angle_beta 89.99250
_cell_angle_gamma 90.06115
_cell_volume 108.39538
_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
Ba1 Ba 0.34806 0.66664 0.33338 1.00000
Mn1 Mn 0.96927 0.00014 0.00002 1.00000
H1 H 0.21326 0.73872 0.86995 1.00000
H2 H 0.21145 0.13271 0.26390 1.00000
H3 H 0.21148 0.13169 0.86760 1.00000
H4 H 0.83304 0.82771 0.66558 1.00000
H5 H 0.83309 0.83523 0.16976 1.00000
H6 H 0.83225 0.33384 0.16315 1.00000
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