CaMo2H7
Alexandria ALEXAlex-ID: agm006204604 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_520_spg2
Mo2H3 CaH10 Ca2MoH8
2023-10-28 15:32:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006204604).
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 agm006204604
data_agm006204604
_cell_length_a 7.66124
_cell_length_b 7.54183
_cell_length_c 7.77158
_cell_angle_alpha 34.85275
_cell_angle_beta 24.32768
_cell_angle_gamma 24.68766
_cell_volume 77.19309
_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
H1 H 0.56271 0.24368 0.69347 1.00000
H2 H 0.49256 0.65841 0.06338 1.00000
H3 H 0.85824 0.38988 0.14862 1.00000
H4 H 0.85835 0.80242 0.94282 1.00000
H5 H 0.49204 0.89960 0.39416 1.00000
H6 H 0.54294 0.10732 0.56148 1.00000
H7 H 0.54294 0.39929 0.84576 1.00000
Ca1 Ca 0.00435 0.02277 0.97285 1.00000
Mo1 Mo 0.07251 0.65671 0.62953 1.00000
Mo2 Mo 0.07335 0.31993 0.24792 1.00000
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