Mn3CuO7
Alexandria ALEXAlex-ID: agm005961709 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_120_spg12
MnO2 CuO
2023-08-12 06:26:34.661296
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005961709).
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 agm005961709
data_agm005961709
_cell_length_a 5.39146
_cell_length_b 4.87819
_cell_length_c 4.87819
_cell_angle_alpha 95.18124
_cell_angle_beta 108.75821
_cell_angle_gamma 108.75819
_cell_volume 112.31470
_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
Mn1 Mn 1.00000 0.77035 0.22964 1.00000
Mn2 Mn 0.49999 0.99999 0.99999 1.00000
Mn3 Mn 1.00000 0.22964 0.77035 1.00000
Cu1 Cu 0.49999 0.50000 0.50000 1.00000
O1 O 0.28611 0.16902 0.16902 1.00000
O2 O 0.25199 0.07427 0.64675 1.00000
O3 O 0.74801 0.35325 0.92573 1.00000
O4 O 0.25199 0.64675 0.07427 1.00000
O5 O 0.00003 0.50002 0.50002 1.00000
O6 O 0.74801 0.92573 0.35325 1.00000
O7 O 0.71389 0.83098 0.83098 1.00000
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