Ca2TaMnO6
Alexandria ALEXAlex-ID: agm002298641 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1_spg225
Ca4Ta2O9 Ca2Ta2O7 CaMn2O4
2018-10-15 12:14:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002298641).
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 agm002298641
data_agm002298641
_cell_length_a 5.42248
_cell_length_b 5.65564
_cell_length_c 5.60827
_cell_angle_alpha 57.90023
_cell_angle_beta 61.26777
_cell_angle_gamma 61.40284
_cell_volume 121.85603
_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
Ca1 Ca 0.26811 0.23775 0.23236 1.00000
Ca2 Ca 0.73189 0.76227 0.76763 1.00000
Mn1 Mn 1.00000 0.00001 0.99999 1.00000
O1 O 0.32111 0.67813 0.79194 1.00000
O2 O 0.69922 0.80855 0.19608 1.00000
O3 O 0.85083 0.23840 0.65227 1.00000
O4 O 0.67889 0.32189 0.20804 1.00000
O5 O 0.14917 0.76161 0.34771 1.00000
O6 O 0.30077 0.19147 0.80390 1.00000
Ta1 Ta 0.50000 0.50001 0.49999 1.00000
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