BaTc2IO8
Alexandria ALEXAlex-ID: agm004904591 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_983_spg2
Ba(TcO4)2 I
2023-01-07 17:16:23.354170
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004904591).
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 agm004904591
data_agm004904591
_cell_length_a 5.01037
_cell_length_b 6.48955
_cell_length_c 8.86245
_cell_angle_alpha 86.55258
_cell_angle_beta 81.23344
_cell_angle_gamma 72.93883
_cell_volume 272.22727
_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
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Tc1 Tc 0.38643 0.37963 0.72530 1.00000
Tc2 Tc 0.61357 0.62037 0.27470 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
O1 O 0.25764 0.63674 0.29060 1.00000
O2 O 0.73931 0.67090 0.08786 1.00000
O3 O 0.80393 0.36735 0.33765 1.00000
O4 O 0.74236 0.36326 0.70940 1.00000
O5 O 0.26069 0.32910 0.91214 1.00000
O6 O 0.19607 0.63265 0.66235 1.00000
O7 O 0.62259 0.82857 0.39142 1.00000
O8 O 0.37742 0.17143 0.60858 1.00000
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