Rb2Tb(PaSe3)2
Alexandria ALEXAlex-ID: agm004584334 · 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
AB2C2D6_25_spg12
Rb2Tb2PaSe6 Pa5Se6 Rb2Pa2Se5 RbTbSe2
2022-06-24 22:34:26.687099
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004584334).
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 agm004584334
data_agm004584334
_cell_length_a 7.22136
_cell_length_b 7.22136
_cell_length_c 8.60730
_cell_angle_alpha 97.89794
_cell_angle_beta 97.89794
_cell_angle_gamma 119.79276
_cell_volume 374.62503
_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 0.83366 0.16634 0.00000 1.00000
Rb2 Rb 0.16634 0.83366 0.00000 1.00000
Tb1 Tb 0.00000 0.00000 0.50000 1.00000
Pa1 Pa 0.33548 0.66452 0.50000 1.00000
Pa2 Pa 0.66452 0.33548 0.50000 1.00000
Se1 Se 0.73100 0.73100 0.69703 1.00000
Se2 Se 0.06297 0.39960 0.69385 1.00000
Se3 Se 0.26900 0.26900 0.30297 1.00000
Se4 Se 0.39960 0.06297 0.69385 1.00000
Se5 Se 0.93703 0.60040 0.30615 1.00000
Se6 Se 0.60040 0.93703 0.30615 1.00000
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