PaMnCuH6
Alexandria ALEXAlex-ID: agm005098043 · Space group: P-6m2 (#187)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_88_spg174
PaMnH6 Cu
2022-12-15 14:04:09.367226
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005098043).
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 agm005098043
data_agm005098043
_cell_length_a 4.37898
_cell_length_b 4.37902
_cell_length_c 4.18316
_cell_angle_alpha 89.99999
_cell_angle_beta 89.99999
_cell_angle_gamma 60.00106
_cell_volume 69.46865
_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
Pa1 Pa 0.99997 0.00001 0.99999 1.00000
Mn1 Mn 0.33330 0.33332 0.49998 1.00000
Cu1 Cu 0.66664 0.66667 0.49999 1.00000
H1 H 0.01751 0.49127 0.22603 1.00000
H2 H 0.49124 0.01754 0.77396 1.00000
H3 H 0.49117 0.49128 0.77394 1.00000
H4 H 0.01751 0.49120 0.77395 1.00000
H5 H 0.49125 0.49121 0.22604 1.00000
H6 H 0.49117 0.01754 0.22602 1.00000
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