Rb2Li(TcO4)2
Alexandria ALEXAlex-ID: agm005232199 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D8_210_spg5
Rb3(TcO4)2 Li3TcO4 RbTcO4
2023-05-06 13:41:31.482701
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232199).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005232199
data_agm005232199
_cell_length_a 7.88544
_cell_length_b 7.88544
_cell_length_c 5.65965
_cell_angle_alpha 69.64283
_cell_angle_beta 69.64283
_cell_angle_gamma 115.16074
_cell_volume 242.36630
_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
Rb1 Rb 0.37396 0.62604 0.00000 1.00000
Rb2 Rb 0.62382 0.37618 0.50000 1.00000
Li1 Li 0.91546 0.08454 0.50000 1.00000
Tc1 Tc 0.12700 0.87300 0.50000 1.00000
Tc2 Tc 0.88398 0.11602 0.00000 1.00000
O1 O 0.08737 0.68546 0.39050 1.00000
O2 O 0.15447 0.24825 0.66637 1.00000
O3 O 0.23765 0.14463 0.19319 1.00000
O4 O 0.31454 0.91263 0.60950 1.00000
O5 O 0.70713 0.07230 0.86229 1.00000
O6 O 0.75175 0.84553 0.33363 1.00000
O7 O 0.85537 0.76235 0.80681 1.00000
O8 O 0.92770 0.29287 0.13771 1.00000
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