K5TcO5
Alexandria ALEXAlex-ID: agm003672701 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C5_0_spg12
K4TcO5 K2O K3TcO3
2022-04-09 15:47:31.209114
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003672701).
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 agm003672701
data_agm003672701
_cell_length_a 5.04489
_cell_length_b 6.45835
_cell_length_c 7.14739
_cell_angle_alpha 106.89062
_cell_angle_beta 90.00000
_cell_angle_gamma 112.99001
_cell_volume 203.42015
_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 0.68231 0.36463 0.30254 1.00000
K2 K 0.67238 0.34476 0.84897 1.00000
K3 K 0.00000 0.00000 0.50000 1.00000
K4 K 0.32762 0.65524 0.15103 1.00000
K5 K 0.31769 0.63537 0.69746 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
O1 O 0.87960 0.75920 0.13177 1.00000
O2 O 0.87475 0.74949 0.73930 1.00000
O3 O 0.50000 0.00000 0.00000 1.00000
O4 O 0.12525 0.25051 0.26070 1.00000
O5 O 0.12040 0.24080 0.86823 1.00000
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