Mn(H2Pd)3
Alexandria ALEXAlex-ID: agm006493552 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_1045_spg1
MnH2 MnHPd3 H4Pd
2024-02-28 13:46:44.300131
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006493552).
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 agm006493552
data_agm006493552
_cell_length_a 4.86331
_cell_length_b 4.75957
_cell_length_c 4.90570
_cell_angle_alpha 80.67892
_cell_angle_beta 119.71639
_cell_angle_gamma 109.19436
_cell_volume 93.13776
_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 0.01518 0.05039 0.03035 1.00000
H1 H 0.45670 0.27233 0.39881 1.00000
H2 H 0.06288 0.29743 0.68560 1.00000
H3 H 0.73702 0.28850 0.01815 1.00000
H4 H 0.62239 0.80263 0.68456 1.00000
H5 H 0.94195 0.82811 0.39739 1.00000
H6 H 0.28017 0.81093 0.01766 1.00000
Pd1 Pd 0.67254 0.04965 0.34533 1.00000
Pd2 Pd 0.34549 0.04998 0.69100 1.00000
Pd3 Pd 0.86567 0.55005 0.73116 1.00000
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