CaY5(MoO6)2
Alexandria ALEXAlex-ID: agm005286639 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5D12_18_spg8
CaMoO3 Y3MoO6 Y2O3
2023-05-08 07:37:24.307432
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286639).
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 agm005286639
data_agm005286639
_cell_length_a 5.98955
_cell_length_b 6.97065
_cell_length_c 7.58167
_cell_angle_alpha 104.99145
_cell_angle_beta 90.30728
_cell_angle_gamma 114.24755
_cell_volume 276.54707
_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
Ca1 Ca 0.31905 0.66992 0.15936 1.00000
Y1 Y 0.53627 0.02462 0.52337 1.00000
Y2 Y 0.78848 0.59681 0.15872 1.00000
Y3 Y 0.18604 0.35153 0.80344 1.00000
Y4 Y 0.18538 0.35152 0.36501 1.00000
Y5 Y 0.82117 0.61851 0.63656 1.00000
Mo1 Mo 0.74115 0.00831 0.00012 1.00000
Mo2 Mo 0.25214 0.00306 0.99900 1.00000
O1 O 0.98217 0.98678 0.19148 1.00000
O2 O 0.98622 0.99169 0.79445 1.00000
O3 O 0.51595 0.02065 0.80910 1.00000
O4 O 0.51019 0.02538 0.21375 1.00000
O5 O 0.91226 0.30465 0.57239 1.00000
O6 O 0.58838 0.68929 0.41419 1.00000
O7 O 0.09536 0.67768 0.41468 1.00000
O8 O 0.06792 0.64774 0.91189 1.00000
O9 O 0.39040 0.35093 0.08847 1.00000
O10 O 0.93512 0.33577 0.09303 1.00000
O11 O 0.58377 0.67100 0.92474 1.00000
O12 O 0.41856 0.31304 0.57802 1.00000
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