RbSr2TlO4
Alexandria ALEXAlex-ID: agm004775465 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_272_spg15
RbTlO2 SrO
2023-01-28 02:58:39.593497
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004775465).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004775465
data_agm004775465
_cell_length_a 7.42086
_cell_length_b 7.42085
_cell_length_c 7.47276
_cell_angle_alpha 120.21584
_cell_angle_beta 120.21588
_cell_angle_gamma 88.21759
_cell_volume 293.37738
_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 0.00000 0.50000 0.00000 1.00000
Rb2 Rb 1.00000 0.50000 0.50000 1.00000
Sr1 Sr 0.50000 0.00000 1.00000 1.00000
Sr2 Sr 0.50000 1.00000 0.50000 1.00000
Sr3 Sr 1.00000 0.00000 0.50000 1.00000
Sr4 Sr 0.50000 0.50000 0.00000 1.00000
Tl1 Tl 0.50000 0.50000 0.50001 1.00000
Tl2 Tl 0.00000 1.00000 0.99999 1.00000
O1 O 0.23261 0.81832 0.02552 1.00000
O2 O 0.68168 0.26739 0.47448 1.00000
O3 O 0.31832 0.73261 0.52552 1.00000
O4 O 0.76739 0.18168 0.97448 1.00000
O5 O 0.73774 0.76266 0.02812 1.00000
O6 O 0.73735 0.76226 0.47189 1.00000
O7 O 0.26266 0.23775 0.52812 1.00000
O8 O 0.26226 0.23734 0.97188 1.00000
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