MoH4
Alexandria ALEXAlex-ID: agm096928653 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4_125_spg141
Mo2H3 H2
2025-05-26 22:51:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096928653).
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 agm096928653
data_agm096928653
_cell_length_a 3.13615
_cell_length_b 4.41016
_cell_length_c 5.20198
_cell_angle_alpha 64.16344
_cell_angle_beta 71.67268
_cell_angle_gamma 87.93999
_cell_volume 61.03975
_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
Mo1 Mo 0.26863 0.35355 0.26968 1.00000
Mo2 Mo 0.61462 0.70221 0.57083 1.00000
H1 H 0.86852 0.45033 0.06258 1.00000
H2 H 0.44742 0.76490 0.92992 1.00000
H3 H 0.08616 0.44617 0.63966 1.00000
H4 H 0.62866 0.29641 0.53646 1.00000
H5 H 0.56742 0.99035 0.21445 1.00000
H6 H 0.07568 0.93184 0.62909 1.00000
H7 H 0.01910 0.77886 0.21540 1.00000
H8 H 0.42378 0.28537 0.93193 1.00000
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