Rb6HfTlAs4
Alexandria ALEXAlex-ID: agm021978744 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D6_23_spg62
Rb5As4 Rb9(HfAs3)2 Rb2TlAs Rb7HfTl3As5
2024-10-16 08:04:09.046234
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021978744).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm021978744
data_agm021978744
_cell_length_a 8.08898
_cell_length_b 10.95308
_cell_length_c 20.30499
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1799.00826
_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 0.70806 0.75000 0.65552 1.00000
Rb2 Rb 0.47618 0.95518 0.25554 1.00000
Rb3 Rb 0.20806 0.25000 0.84448 1.00000
Rb4 Rb 0.57287 0.75000 0.99995 1.00000
Rb5 Rb 0.79194 0.75000 0.15552 1.00000
Rb6 Rb 0.97618 0.45518 0.24446 1.00000
Rb7 Rb 0.70128 0.02746 0.42168 1.00000
Rb8 Rb 0.97618 0.04482 0.24446 1.00000
Rb9 Rb 0.29194 0.25000 0.34448 1.00000
Rb10 Rb 0.52382 0.04482 0.74446 1.00000
Rb11 Rb 0.02382 0.95518 0.75554 1.00000
Rb12 Rb 0.02382 0.54482 0.75554 1.00000
Rb13 Rb 0.29872 0.97254 0.57832 1.00000
Rb14 Rb 0.52382 0.45518 0.74446 1.00000
Rb15 Rb 0.07287 0.25000 0.50005 1.00000
Rb16 Rb 0.79872 0.47254 0.92168 1.00000
Rb17 Rb 0.79872 0.02746 0.92168 1.00000
Rb18 Rb 0.42713 0.25000 0.00005 1.00000
Rb19 Rb 0.29872 0.52746 0.57832 1.00000
Rb20 Rb 0.20128 0.97254 0.07832 1.00000
Rb21 Rb 0.20128 0.52746 0.07832 1.00000
Rb22 Rb 0.92713 0.75000 0.49995 1.00000
Rb23 Rb 0.70128 0.47254 0.42168 1.00000
Rb24 Rb 0.47618 0.54482 0.25554 1.00000
Hf1 Hf 0.09362 0.75000 0.33500 1.00000
Hf2 Hf 0.40638 0.75000 0.83500 1.00000
Hf3 Hf 0.59362 0.25000 0.16500 1.00000
Hf4 Hf 0.90638 0.25000 0.66500 1.00000
Tl1 Tl 0.06587 0.75000 0.93861 1.00000
Tl2 Tl 0.93413 0.25000 0.06139 1.00000
Tl3 Tl 0.56587 0.25000 0.56139 1.00000
Tl4 Tl 0.43413 0.75000 0.43861 1.00000
As1 As 0.70646 0.44293 0.10075 1.00000
As2 As 0.79354 0.44293 0.60075 1.00000
As3 As 0.70646 0.05707 0.10075 1.00000
As4 As 0.77254 0.75000 0.33086 1.00000
As5 As 0.32447 0.75000 0.71014 1.00000
As6 As 0.67553 0.25000 0.28986 1.00000
As7 As 0.20646 0.94293 0.39925 1.00000
As8 As 0.20646 0.55707 0.39925 1.00000
As9 As 0.29354 0.94293 0.89925 1.00000
As10 As 0.72746 0.75000 0.83086 1.00000
As11 As 0.82447 0.25000 0.78986 1.00000
As12 As 0.29354 0.55707 0.89925 1.00000
As13 As 0.27254 0.25000 0.16914 1.00000
As14 As 0.17553 0.75000 0.21014 1.00000
As15 As 0.22746 0.25000 0.66914 1.00000
As16 As 0.79354 0.05707 0.60075 1.00000
