K3MnO4
Alexandria ALEXAlex-ID: agm002298091 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_9_spg5
K3MnO4
2018-09-27 15:54:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002298091).
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 agm002298091
data_agm002298091
_cell_length_a 6.36546
_cell_length_b 6.02544
_cell_length_c 6.02544
_cell_angle_alpha 64.42895
_cell_angle_beta 56.78759
_cell_angle_gamma 56.78759
_cell_volume 158.88198
_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
K1 K 0.76073 0.71284 0.78324 1.00000
K2 K 1.00000 0.92370 0.07630 1.00000
K3 K 0.23927 0.21676 0.28716 1.00000
Mn1 Mn 0.50000 0.49697 0.50303 1.00000
O1 O 0.23149 0.50619 0.81788 1.00000
O2 O 0.76851 0.18212 0.49381 1.00000
O3 O 0.38168 0.57749 0.26706 1.00000
O4 O 0.61832 0.73294 0.42251 1.00000
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