Mn2(CuH3)3
Alexandria ALEXAlex-ID: agm006192547 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_88_spg5
CuH4 Cu MnH2
2024-02-02 02:30:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006192547).
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 agm006192547
data_agm006192547
_cell_length_a 4.49964
_cell_length_b 4.49967
_cell_length_c 5.53243
_cell_angle_alpha 89.99993
_cell_angle_beta 90.00002
_cell_angle_gamma 119.99969
_cell_volume 97.00771
_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 0.33333 0.66667 0.83512 1.00000
Mn2 Mn 0.66667 0.33333 0.16488 1.00000
Cu1 Cu 0.33333 0.66667 0.36818 1.00000
Cu2 Cu 0.00000 0.00000 0.00000 1.00000
Cu3 Cu 0.66667 0.33333 0.63182 1.00000
H1 H 0.82627 0.65255 0.34820 1.00000
H2 H 0.82627 0.17373 0.34820 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.17373 0.82627 0.65180 1.00000
H5 H 0.65255 0.82627 0.65180 1.00000
H6 H 0.34745 0.17373 0.34820 1.00000
H7 H 0.17373 0.34745 0.65180 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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