CaMn2H8Pd
Alexandria ALEXAlex-ID: agm007268341 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_14_spg1
CaH3Pd MnH2 CaH10 Ca(H6Pd)2
2024-06-24 12:01:18.905996
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007268341).
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 agm007268341
data_agm007268341
_cell_length_a 4.27756
_cell_length_b 4.90044
_cell_length_c 6.47013
_cell_angle_alpha 64.15176
_cell_angle_beta 90.79803
_cell_angle_gamma 63.78697
_cell_volume 105.86239
_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
Ca1 Ca 0.50000 0.00000 0.50000 1.00000
Mn1 Mn 0.27012 0.45064 0.88965 1.00000
Mn2 Mn 0.72988 0.54936 0.11035 1.00000
H1 H 0.92029 0.68337 0.24285 1.00000
H2 H 0.61750 0.24796 0.13639 1.00000
H3 H 0.15213 0.20906 0.12950 1.00000
H4 H 0.07971 0.31663 0.75715 1.00000
H5 H 0.38250 0.75204 0.86361 1.00000
H6 H 0.84787 0.79094 0.87050 1.00000
H7 H 0.19974 0.67174 0.59872 1.00000
H8 H 0.80026 0.32826 0.40128 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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