Rb2TiGaTe5
Alexandria ALEXAlex-ID: agm005149922 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_219_spg36
Rb3Ti3Te11 Rb(TiTe2)4 Rb4TiTe4 RbGaTe2
2023-01-19 14:28:50.572080
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149922).
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 agm005149922
data_agm005149922
_cell_length_a 3.96610
_cell_length_b 11.33304
_cell_length_c 15.83099
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 100.07746
_cell_volume 700.59214
_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 0.87443 0.74885 0.82332 1.00000
Rb2 Rb 0.14234 0.28468 0.69457 1.00000
Rb3 Rb 0.12557 0.25115 0.32332 1.00000
Rb4 Rb 0.85766 0.71532 0.19457 1.00000
Ti1 Ti 0.79676 0.59353 0.53053 1.00000
Ti2 Ti 0.20324 0.40647 0.03053 1.00000
Ga1 Ga 0.57708 0.15416 0.91736 1.00000
Ga2 Ga 0.42292 0.84584 0.41736 1.00000
Te1 Te 0.32086 0.64172 0.00514 1.00000
Te2 Te 0.69603 0.39206 0.89658 1.00000
Te3 Te 0.51320 0.02639 0.77965 1.00000
Te4 Te 0.30509 0.61019 0.64881 1.00000
Te5 Te 0.93129 0.86258 0.52801 1.00000
Te6 Te 0.67914 0.35828 0.50514 1.00000
Te7 Te 0.30397 0.60794 0.39658 1.00000
Te8 Te 0.48680 0.97361 0.27965 1.00000
Te9 Te 0.69491 0.38981 0.14881 1.00000
Te10 Te 0.06871 0.13742 0.02801 1.00000
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