Ni2Mo3
Alexandria ALEXAlex-ID: agm005508253 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_55_spg43
Ni2Mo Mo
2023-03-20 11:27:00.863364
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508253).
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 agm005508253
data_agm005508253
_cell_length_a 8.02577
_cell_length_b 6.92178
_cell_length_c 5.20067
_cell_angle_alpha 81.57774
_cell_angle_beta 58.55520
_cell_angle_gamma 39.86706
_cell_volume 139.93088
_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
Ni1 Ni 0.35764 0.55152 0.19336 1.00000
Ni2 Ni 0.89749 0.19336 0.55152 1.00000
Ni3 Ni 0.69848 0.89236 0.35251 1.00000
Ni4 Ni 0.05664 0.35251 0.89236 1.00000
Mo1 Mo 0.34784 0.44193 0.74295 1.00000
Mo2 Mo 0.46729 0.74295 0.44193 1.00000
Mo3 Mo 0.80807 0.90216 0.78271 1.00000
Mo4 Mo 0.50705 0.78271 0.90216 1.00000
Mo5 Mo 0.92975 0.07025 0.07025 1.00000
Mo6 Mo 0.17975 0.32025 0.32025 1.00000
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