LiY5(MoO6)2
Alexandria ALEXAlex-ID: agm005285047 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5D12_17_spg1
Li2MoO4 Y3MoO7 Y3MoO6 Y2O3
2023-05-08 05:29:04.189565
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285047).
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 agm005285047
data_agm005285047
_cell_length_a 5.93192
_cell_length_b 7.03874
_cell_length_c 7.38452
_cell_angle_alpha 105.46441
_cell_angle_beta 90.68605
_cell_angle_gamma 114.42679
_cell_volume 267.92771
_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
Li1 Li 0.33246 0.71678 0.69167 1.00000
Y1 Y 0.50742 0.01884 0.49597 1.00000
Y2 Y 0.79748 0.61106 0.17336 1.00000
Y3 Y 0.18531 0.36910 0.83501 1.00000
Y4 Y 0.18854 0.38664 0.35011 1.00000
Y5 Y 0.78955 0.59064 0.64023 1.00000
Mo1 Mo 0.74740 0.99963 0.99960 1.00000
Mo2 Mo 0.26021 0.99885 0.00227 1.00000
O1 O 0.99374 0.98568 0.19134 1.00000
O2 O 0.00058 0.99829 0.81175 1.00000
O3 O 0.51480 0.01195 0.80259 1.00000
O4 O 0.49994 0.98944 0.18923 1.00000
O5 O 0.89920 0.30008 0.56921 1.00000
O6 O 0.58699 0.68266 0.43245 1.00000
O7 O 0.10919 0.69163 0.45053 1.00000
O8 O 0.09606 0.66932 0.88803 1.00000
O9 O 0.40159 0.32828 0.08757 1.00000
O10 O 0.93342 0.34609 0.08791 1.00000
O11 O 0.58606 0.65402 0.90242 1.00000
O12 O 0.39530 0.29916 0.56839 1.00000
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