Rb2NpBiSe5
Alexandria ALEXAlex-ID: agm005156506 · 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_220_spg36
Rb2Se5 Rb2Np(BiSe3)2 Rb2NpSe3 NpSe3
2023-01-19 13:51:50.680529
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005156506).
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 agm005156506
data_agm005156506
_cell_length_a 4.40088
_cell_length_b 9.46605
_cell_length_c 15.90252
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.44173
_cell_volume 644.33492
_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 0.85213 0.70426 0.80321 1.00000
Rb2 Rb 0.09663 0.19327 0.66958 1.00000
Rb3 Rb 0.14787 0.29574 0.30321 1.00000
Rb4 Rb 0.90337 0.80673 0.16958 1.00000
Np1 Np 0.78632 0.57263 0.52759 1.00000
Np2 Np 0.21368 0.42737 0.02759 1.00000
Bi1 Bi 0.53496 0.06992 0.94021 1.00000
Bi2 Bi 0.46504 0.93008 0.44021 1.00000
Se1 Se 0.35361 0.70722 0.99239 1.00000
Se2 Se 0.68688 0.37377 0.91278 1.00000
Se3 Se 0.49335 0.98669 0.78186 1.00000
Se4 Se 0.27833 0.55666 0.63683 1.00000
Se5 Se 0.93313 0.86626 0.55952 1.00000
Se6 Se 0.64639 0.29278 0.49239 1.00000
Se7 Se 0.31312 0.62623 0.41278 1.00000
Se8 Se 0.50665 0.01331 0.28186 1.00000
Se9 Se 0.72167 0.44334 0.13683 1.00000
Se10 Se 0.06687 0.13374 0.05952 1.00000
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