MgV4(CuO4)3
Alexandria ALEXAlex-ID: agm005246705 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_117_spg8
Mg2V2O7 VO2 Cu CuO
2024-10-14 10:05:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246705).
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 agm005246705
data_agm005246705
_cell_length_a 6.63606
_cell_length_b 6.33485
_cell_length_c 6.45481
_cell_angle_alpha 107.86375
_cell_angle_beta 110.70276
_cell_angle_gamma 107.67299
_cell_volume 214.16370
_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
Mg1 Mg 0.67232 0.53836 0.13309 1.00000
V1 V 0.52347 0.50809 0.51668 1.00000
V2 V 0.01031 0.50939 0.01581 1.00000
V3 V 0.01321 0.99998 0.50542 1.00000
V4 V 0.52634 0.00109 0.01327 1.00000
Cu1 Cu 0.01952 0.51098 0.51009 1.00000
Cu2 Cu 0.28405 0.42321 0.86288 1.00000
Cu3 Cu 0.52035 0.00629 0.51253 1.00000
O1 O 0.12561 0.82277 0.32400 1.00000
O2 O 0.82282 0.68336 0.50017 1.00000
O3 O 0.31842 0.50666 0.19069 1.00000
O4 O 0.20931 0.69737 0.88065 1.00000
O5 O 0.73980 0.52606 0.83931 1.00000
O6 O 0.21313 0.32956 0.52324 1.00000
O7 O 0.71422 0.89148 0.19314 1.00000
O8 O 0.34558 0.13834 0.83682 1.00000
O9 O 0.83405 0.32072 0.14372 1.00000
O10 O 0.52885 0.81365 0.69515 1.00000
O11 O 0.50864 0.20001 0.32975 1.00000
O12 O 0.89291 0.17679 0.69233 1.00000
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