MnCu2H6Pd
Alexandria ALEXAlex-ID: agm007182786 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
MnH2 H4Pd Cu
2024-01-28 02:41:05.047907
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007182786).
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 agm007182786
data_agm007182786
_cell_length_a 4.78045
_cell_length_b 4.81376
_cell_length_c 4.61530
_cell_angle_alpha 64.69471
_cell_angle_beta 68.44635
_cell_angle_gamma 52.92255
_cell_volume 75.71253
_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 0.95780 0.98057 0.04199 1.00000
Cu1 Cu 0.25859 0.28879 0.06913 1.00000
Cu2 Cu 0.72118 0.81895 0.72516 1.00000
H1 H 0.60116 0.94917 0.33227 1.00000
H2 H 0.12172 0.71370 0.77335 1.00000
H3 H 0.27103 0.08109 0.82589 1.00000
H4 H 0.81186 0.39413 0.73894 1.00000
H5 H 0.93925 0.17084 0.29617 1.00000
H6 H 0.26541 0.55577 0.24750 1.00000
Pd1 Pd 0.55304 0.55094 0.44361 1.00000
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