Mn3H9C2
Alexandria ALEXAlex-ID: agm006193702 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_1329_spg12
Mn2H H4C Mn
2024-02-01 18:52:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006193702).
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 agm006193702
data_agm006193702
_cell_length_a 5.70409
_cell_length_b 3.80194
_cell_length_c 9.23034
_cell_angle_alpha 89.98392
_cell_angle_beta 140.50476
_cell_angle_gamma 109.50100
_cell_volume 108.39435
_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
C1 C 0.38385 0.72769 0.80662 1.00000
C2 C 0.61620 0.34372 0.19342 1.00000
Mn1 Mn 0.24007 0.65570 0.31206 1.00000
Mn2 Mn 0.00001 0.03575 0.00000 1.00000
Mn3 Mn 0.75986 0.41578 0.68789 1.00000
H1 H 0.79308 0.66920 0.31160 1.00000
H2 H 0.79261 0.19488 0.31150 1.00000
H3 H 0.44700 0.75904 0.95383 1.00000
H4 H 0.20749 0.87666 0.68865 1.00000
H5 H 0.69361 0.88242 0.67198 1.00000
H6 H 0.30632 0.18906 0.32798 1.00000
H7 H 0.20693 0.40230 0.68831 1.00000
H8 H 0.99997 0.53577 0.99998 1.00000
H9 H 0.55299 0.31205 0.04618 1.00000
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