CaTlAu5
Alexandria ALEXAlex-ID: agm005776191 · 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
ABC5_91_spg62
CaAu5 Ca14Au51 Tl2Au
2023-07-13 21:54:58.623231
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776191).
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 agm005776191
data_agm005776191
_cell_length_a 5.71750
_cell_length_b 9.21311
_cell_length_c 11.60302
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 611.20019
_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
Ca1 Ca 0.25000 0.25721 0.94716 1.00000
Ca2 Ca 0.75000 0.24279 0.44716 1.00000
Ca3 Ca 0.25000 0.75721 0.55284 1.00000
Ca4 Ca 0.75000 0.74279 0.05284 1.00000
Tl1 Tl 0.25000 0.88067 0.85721 1.00000
Tl2 Tl 0.75000 0.61933 0.35721 1.00000
Tl3 Tl 0.25000 0.38067 0.64279 1.00000
Tl4 Tl 0.75000 0.11933 0.14279 1.00000
Au1 Au 0.25000 0.60077 0.02604 1.00000
Au2 Au 0.75000 0.89923 0.52604 1.00000
Au3 Au 0.25000 0.10077 0.47396 1.00000
Au4 Au 0.75000 0.39923 0.97396 1.00000
Au5 Au 0.75000 0.33139 0.73052 1.00000
Au6 Au 0.25000 0.16861 0.23052 1.00000
Au7 Au 0.75000 0.83139 0.76948 1.00000
Au8 Au 0.25000 0.66861 0.26948 1.00000
Au9 Au 0.25000 0.90983 0.09621 1.00000
Au10 Au 0.75000 0.59017 0.59621 1.00000
Au11 Au 0.25000 0.40983 0.40379 1.00000
Au12 Au 0.75000 0.09017 0.90379 1.00000
Au13 Au 0.99290 0.42117 0.18423 1.00000
Au14 Au 0.00710 0.07883 0.68423 1.00000
Au15 Au 0.50710 0.92117 0.31577 1.00000
Au16 Au 0.49290 0.57883 0.81577 1.00000
Au17 Au 0.00710 0.57883 0.81577 1.00000
Au18 Au 0.99290 0.92117 0.31577 1.00000
Au19 Au 0.49290 0.07883 0.68423 1.00000
Au20 Au 0.50710 0.42117 0.18423 1.00000
