Mn3H8
Alexandria ALEXAlex-ID: agm006458141 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B8_282_spg12
MnH2 H2
2023-12-26 11:52:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006458141).
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
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# CIF generated by HEAS from Alexandria entry agm006458141
data_agm006458141
_cell_length_a 2.70823
_cell_length_b 4.15917
_cell_length_c 7.00754
_cell_angle_alpha 120.71418
_cell_angle_beta 101.14174
_cell_angle_gamma 90.00000
_cell_volume 66.12419
_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
H1 H 0.62392 0.98720 0.24783 1.00000
H2 H 0.37611 0.57371 0.75223 1.00000
H3 H 0.26001 0.19575 0.52001 1.00000
H4 H 0.99833 0.25875 0.99667 1.00000
H5 H 0.73999 0.80425 0.47999 1.00000
H6 H 0.62389 0.42629 0.24777 1.00000
H7 H 0.37608 0.01280 0.75217 1.00000
H8 H 0.00167 0.74125 0.00333 1.00000
Mn1 Mn 0.13958 0.74047 0.27916 1.00000
Mn2 Mn 0.86042 0.25953 0.72084 1.00000
Mn3 Mn 0.50000 0.00000 0.00000 1.00000
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