Mn2TcH6Pd
Alexandria ALEXAlex-ID: agm007303294 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_232_spg2
MnHPd3 MnH2 H4Pd Tc4H3
2024-03-26 06:00:31.134821
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007303294).
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 agm007303294
data_agm007303294
_cell_length_a 4.61699
_cell_length_b 4.57017
_cell_length_c 4.93944
_cell_angle_alpha 73.09359
_cell_angle_beta 81.53407
_cell_angle_gamma 60.33800
_cell_volume 86.65184
_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 0.66832 0.66579 0.00053 1.00000
Mn2 Mn 0.33168 0.33421 0.99947 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
H1 H 0.68158 0.39265 0.76717 1.00000
H2 H 0.32005 0.07300 0.76684 1.00000
H3 H 0.31842 0.60735 0.23283 1.00000
H4 H 0.99961 0.24352 0.24080 1.00000
H5 H 0.67995 0.92700 0.23316 1.00000
H6 H 0.00039 0.75648 0.75920 1.00000
Pd1 Pd 0.00000 0.50000 0.50000 1.00000
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