CeMoH5
Alexandria ALEXAlex-ID: agm005806876 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_405_spg71
Mo2H3 CeH3 H2
2023-07-10 01:00:18.528424
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806876).
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 agm005806876
data_agm005806876
_cell_length_a 4.57722
_cell_length_b 4.57722
_cell_length_c 7.54069
_cell_angle_alpha 66.17194
_cell_angle_beta 66.17194
_cell_angle_gamma 67.69772
_cell_volume 127.70783
_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
Ce1 Ce 0.50015 0.49985 0.75000 1.00000
Ce2 Ce 0.49985 0.50015 0.25000 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Mo2 Mo 0.00000 0.00000 0.50000 1.00000
H1 H 0.45140 0.88616 0.91551 1.00000
H2 H 0.45157 0.88607 0.41561 1.00000
H3 H 0.88616 0.45140 0.41551 1.00000
H4 H 0.00058 0.99942 0.75000 1.00000
H5 H 0.11393 0.54843 0.08439 1.00000
H6 H 0.88607 0.45157 0.91561 1.00000
H7 H 0.99942 0.00058 0.25000 1.00000
H8 H 0.11384 0.54860 0.58449 1.00000
H9 H 0.54843 0.11393 0.58439 1.00000
H10 H 0.54860 0.11384 0.08449 1.00000
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