RbSrTlS3
Alexandria ALEXAlex-ID: agm005030278 · 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
ABCD3_514_spg12
RbTlS2 SrS
2022-07-10 04:14:28.814477
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005030278).
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 agm005030278
data_agm005030278
_cell_length_a 5.33717
_cell_length_b 8.63460
_cell_length_c 8.71074
_cell_angle_alpha 102.89057
_cell_angle_beta 90.00000
_cell_angle_gamma 108.00243
_cell_volume 371.12382
_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 0.34841 0.69682 0.93841 1.00000
Rb2 Rb 0.65159 0.30318 0.06159 1.00000
Sr1 Sr 0.64558 0.29116 0.56485 1.00000
Sr2 Sr 0.35442 0.70884 0.43515 1.00000
Tl1 Tl 0.01001 0.02002 0.27079 1.00000
Tl2 Tl 0.98999 0.97998 0.72921 1.00000
S1 S 0.85455 0.70910 0.23343 1.00000
S2 S 0.83262 0.66524 0.66148 1.00000
S3 S 0.50337 0.00673 0.27692 1.00000
S4 S 0.16738 0.33476 0.33852 1.00000
S5 S 0.49663 0.99327 0.72308 1.00000
S6 S 0.14545 0.29090 0.76657 1.00000
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