TaMn2O5
Alexandria ALEXAlex-ID: agm005950657 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_412_spg63
Ta2MnO6 Mn3O4
2023-09-02 23:35:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005950657).
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 agm005950657
data_agm005950657
_cell_length_a 3.85745
_cell_length_b 5.52452
_cell_length_c 10.60208
_cell_angle_alpha 89.99998
_cell_angle_beta 90.00000
_cell_angle_gamma 110.43354
_cell_volume 211.71956
_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
Ta1 Ta 0.83495 0.66991 0.75000 1.00000
Ta2 Ta 0.16505 0.33009 0.25000 1.00000
Mn1 Mn 0.85571 0.71142 0.44509 1.00000
Mn2 Mn 0.85571 0.71142 0.05491 1.00000
Mn3 Mn 0.14429 0.28858 0.55491 1.00000
Mn4 Mn 0.14429 0.28858 0.94509 1.00000
O1 O 0.96455 0.92910 0.87673 1.00000
O2 O 0.96455 0.92910 0.62327 1.00000
O3 O 0.29145 0.58290 0.41481 1.00000
O4 O 0.29145 0.58290 0.08519 1.00000
O5 O 0.71497 0.42993 0.25000 1.00000
O6 O 0.28503 0.57007 0.75000 1.00000
O7 O 0.70855 0.41710 0.58519 1.00000
O8 O 0.70855 0.41710 0.91481 1.00000
O9 O 0.03545 0.07090 0.12327 1.00000
O10 O 0.03545 0.07090 0.37673 1.00000
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