ZnCu3(MoO3)4
Alexandria ALEXAlex-ID: agm005232467 · Space group: Im-3 (#204)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_4_spg204
ZnMoO4 CuO Cu MoO2
2023-05-08 07:24:51.849052
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232467).
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 agm005232467
data_agm005232467
_cell_length_a 6.63322
_cell_length_b 6.63322
_cell_length_c 6.63322
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 224.67320
_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
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.50000 0.00000 0.50000 1.00000
Cu2 Cu 0.00000 0.50000 0.50000 1.00000
Cu3 Cu 0.50000 0.50000 0.00000 1.00000
Mo1 Mo 0.50000 0.50000 0.50000 1.00000
Mo2 Mo 0.50000 0.00000 0.00000 1.00000
Mo3 Mo 0.00000 0.50000 0.00000 1.00000
Mo4 Mo 0.00000 0.00000 0.50000 1.00000
O1 O 0.82946 0.13466 0.30520 1.00000
O2 O 0.17054 0.86534 0.69480 1.00000
O3 O 0.82946 0.52427 0.69480 1.00000
O4 O 0.69480 0.17054 0.86534 1.00000
O5 O 0.13466 0.30520 0.82946 1.00000
O6 O 0.47573 0.30520 0.17054 1.00000
O7 O 0.30520 0.17054 0.47573 1.00000
O8 O 0.86534 0.69480 0.17054 1.00000
O9 O 0.17054 0.47573 0.30520 1.00000
O10 O 0.30520 0.82946 0.13466 1.00000
O11 O 0.52427 0.69480 0.82946 1.00000
O12 O 0.69480 0.82946 0.52427 1.00000
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