Rb3Ti(CrTe3)2
Alexandria ALEXAlex-ID: agm004623391 · 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
AB2C3D6_221_spg12
RbCr5Te8 Rb(TiTe2)4 Rb4TiTe4 Cr
2022-06-30 14:16:07.020952
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004623391).
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 agm004623391
data_agm004623391
_cell_length_a 7.28649
_cell_length_b 7.28649
_cell_length_c 8.66593
_cell_angle_alpha 98.05916
_cell_angle_beta 98.05916
_cell_angle_gamma 120.00699
_cell_volume 382.44433
_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 0.16512 0.83488 0.50000 1.00000
Rb2 Rb 0.83488 0.16512 0.50000 1.00000
Rb3 Rb 0.50000 0.50000 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.33326 0.66674 0.00000 1.00000
Cr2 Cr 0.66674 0.33326 0.00000 1.00000
Te1 Te 0.94176 0.60406 0.82512 1.00000
Te2 Te 0.72045 0.72045 0.17440 1.00000
Te3 Te 0.05824 0.39594 0.17488 1.00000
Te4 Te 0.60406 0.94176 0.82512 1.00000
Te5 Te 0.27955 0.27955 0.82560 1.00000
Te6 Te 0.39594 0.05824 0.17488 1.00000
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