PaMoH6
Alexandria ALEXAlex-ID: agm106940335 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_4_spg166
PaMoH5 H2
2025-06-26 09:35:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm106940335).
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 agm106940335
data_agm106940335
_cell_length_a 4.74875
_cell_length_b 3.45170
_cell_length_c 4.59784
_cell_angle_alpha 67.94174
_cell_angle_beta 69.69375
_cell_angle_gamma 68.71116
_cell_volume 63.11496
_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
Pa1 Pa 0.50000 0.50000 0.50000 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
H1 H 0.98744 0.60689 0.79890 1.00000
H2 H 0.01256 0.39311 0.20110 1.00000
H3 H 0.84187 0.86083 0.43664 1.00000
H4 H 0.15813 0.13917 0.56336 1.00000
H5 H 0.57499 0.16872 0.08715 1.00000
H6 H 0.42501 0.83128 0.91285 1.00000
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