Mn4H12Cl
Alexandria ALEXAlex-ID: agm099600950 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_823_spg6
MnH2 Mn(HCl)2 H2
2025-04-15 14:35:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099600950).
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 agm099600950
data_agm099600950
_cell_length_a 2.80260
_cell_length_b 7.74099
_cell_length_c 6.32631
_cell_angle_alpha 90.82467
_cell_angle_beta 89.99166
_cell_angle_gamma 89.67470
_cell_volume 137.23228
_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 0.02837 0.81698 0.83265 1.00000
Mn2 Mn 0.53096 0.66584 0.11957 1.00000
Mn3 Mn 0.02830 0.91091 0.32784 1.00000
Mn4 Mn 0.53186 0.59601 0.55765 1.00000
H1 H 0.53359 0.47672 0.03971 1.00000
H2 H 0.52848 0.88710 0.12182 1.00000
H3 H 0.02609 0.21303 0.16091 1.00000
H4 H 0.02953 0.75901 0.57744 1.00000
H5 H 0.52652 0.94199 0.78445 1.00000
H6 H 0.53068 0.67418 0.84886 1.00000
H7 H 0.52633 0.02703 0.41020 1.00000
H8 H 0.53336 0.50897 0.27429 1.00000
H9 H 0.02488 0.99979 0.73306 1.00000
H10 H 0.03254 0.56403 0.03050 1.00000
H11 H 0.02216 0.17603 0.04941 1.00000
H12 H 0.03081 0.67481 0.27926 1.00000
Cl1 Cl 0.03554 0.35756 0.60237 1.00000
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