NaAs2Rh3
Alexandria ALEXAlex-ID: agm005808974 · 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
AB2C3_326_spg12
NaAsRh Na2As7Rh12
2023-08-22 22:48:39.648515
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808974).
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 agm005808974
data_agm005808974
_cell_length_a 4.00238
_cell_length_b 8.34192
_cell_length_c 9.84616
_cell_angle_alpha 106.60543
_cell_angle_beta 90.00000
_cell_angle_gamma 103.88040
_cell_volume 304.99835
_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
Na1 Na 0.16327 0.32655 0.70439 1.00000
Na2 Na 0.83673 0.67345 0.29561 1.00000
Na3 Na 0.00000 0.00000 0.00000 1.00000
As1 As 0.18852 0.37704 0.12613 1.00000
As2 As 0.81148 0.62296 0.87387 1.00000
As3 As 0.45807 0.91613 0.21387 1.00000
As4 As 0.54193 0.08387 0.78613 1.00000
As5 As 0.36059 0.72118 0.54126 1.00000
As6 As 0.63941 0.27882 0.45874 1.00000
Rh1 Rh 0.03219 0.06438 0.32204 1.00000
Rh2 Rh 0.96781 0.93562 0.67796 1.00000
Rh3 Rh 0.21353 0.42707 0.39546 1.00000
Rh4 Rh 0.78647 0.57293 0.60454 1.00000
Rh5 Rh 0.62076 0.24152 0.20627 1.00000
Rh6 Rh 0.37924 0.75848 0.79373 1.00000
Rh7 Rh 0.50000 0.00000 0.50000 1.00000
Rh8 Rh 0.31725 0.63449 0.03597 1.00000
Rh9 Rh 0.68275 0.36551 0.96403 1.00000
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