Cu3MoH8
Alexandria ALEXAlex-ID: agm007757371 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_630_spg2
MoH Cu CuH4
2024-02-09 05:13:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007757371).
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 agm007757371
data_agm007757371
_cell_length_a 5.78801
_cell_length_b 5.09442
_cell_length_c 5.18748
_cell_angle_alpha 128.28823
_cell_angle_beta 118.80062
_cell_angle_gamma 86.42386
_cell_volume 98.81390
_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
Cu1 Cu 0.52888 0.20022 0.83423 1.00000
Cu2 Cu 0.47112 0.79978 0.16577 1.00000
Cu3 Cu 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.50000 0.50000 0.50000 1.00000
H1 H 0.11775 0.41386 0.20812 1.00000
H2 H 0.69167 0.24196 0.61663 1.00000
H3 H 0.88225 0.58614 0.79188 1.00000
H4 H 0.32065 0.40947 0.67360 1.00000
H5 H 0.67935 0.59053 0.32640 1.00000
H6 H 0.70044 0.97781 0.99297 1.00000
H7 H 0.29956 0.02219 0.00703 1.00000
H8 H 0.30833 0.75804 0.38337 1.00000
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