RbTl(TcO4)2
Alexandria ALEXAlex-ID: agm019408384 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_184_spg1
TlTcO4 RbTcO4
2024-09-13 12:48:11.132175
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019408384).
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 agm019408384
data_agm019408384
_cell_length_a 6.63080
_cell_length_b 6.63080
_cell_length_c 7.22269
_cell_angle_alpha 71.42218
_cell_angle_beta 71.42218
_cell_angle_gamma 59.10300
_cell_volume 253.56615
_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 0.50000 0.50000 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.28924 0.28924 0.19079 1.00000
Tc2 Tc 0.71076 0.71076 0.80921 1.00000
O1 O 0.87306 0.87306 0.72198 1.00000
O2 O 0.65281 0.65281 0.06836 1.00000
O3 O 0.12694 0.12694 0.27802 1.00000
O4 O 0.34719 0.34719 0.93164 1.00000
O5 O 0.12842 0.56082 0.27398 1.00000
O6 O 0.87158 0.43918 0.72602 1.00000
O7 O 0.56082 0.12842 0.27398 1.00000
O8 O 0.43918 0.87158 0.72602 1.00000
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