MnCr2H6Pd
Alexandria ALEXAlex-ID: agm007189535 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2229_spg12
MnHPd3 H4Pd CrH MnCrH2
2024-01-27 23:12:08.765474
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007189535).
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 agm007189535
data_agm007189535
_cell_length_a 4.24383
_cell_length_b 4.74121
_cell_length_c 4.93921
_cell_angle_alpha 89.45811
_cell_angle_beta 113.81134
_cell_angle_gamma 118.54416
_cell_volume 77.76150
_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 0.50000 0.50000 0.50000 1.00000
Cr1 Cr 0.25543 0.88204 0.58248 1.00000
Cr2 Cr 0.74457 0.11796 0.41752 1.00000
H1 H 0.26234 0.73116 0.26396 1.00000
H2 H 0.46643 0.67876 0.80882 1.00000
H3 H 0.73766 0.26884 0.73604 1.00000
H4 H 0.77783 0.77963 0.30956 1.00000
H5 H 0.53357 0.32124 0.19118 1.00000
H6 H 0.22217 0.22037 0.69044 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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