CaTl2Rh
Alexandria ALEXAlex-ID: agm005691926 · 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
ABC2_547_spg62
CaTl2Rh
2023-07-11 21:38:23.957849
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691926).
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 agm005691926
data_agm005691926
_cell_length_a 5.79447
_cell_length_b 8.25254
_cell_length_c 16.02366
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 766.23631
_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 0.46883 0.25000 0.14041 1.00000
Ca2 Ca 0.96883 0.75000 0.35959 1.00000
Ca3 Ca 0.53117 0.75000 0.85959 1.00000
Ca4 Ca 0.03117 0.25000 0.64041 1.00000
Ca5 Ca 0.74631 0.25000 0.39700 1.00000
Ca6 Ca 0.24631 0.75000 0.10300 1.00000
Ca7 Ca 0.25369 0.75000 0.60300 1.00000
Ca8 Ca 0.75369 0.25000 0.89700 1.00000
Tl1 Tl 0.98260 0.04749 0.21351 1.00000
Tl2 Tl 0.48260 0.95251 0.28649 1.00000
Tl3 Tl 0.01740 0.54749 0.78649 1.00000
Tl4 Tl 0.51740 0.45251 0.71351 1.00000
Tl5 Tl 0.01740 0.95251 0.78649 1.00000
Tl6 Tl 0.51740 0.04749 0.71351 1.00000
Tl7 Tl 0.98260 0.45251 0.21351 1.00000
Tl8 Tl 0.48260 0.54749 0.28649 1.00000
Tl9 Tl 0.74615 0.55066 0.03732 1.00000
Tl10 Tl 0.24615 0.44934 0.46268 1.00000
Tl11 Tl 0.25385 0.05066 0.96268 1.00000
Tl12 Tl 0.75385 0.94934 0.53732 1.00000
Tl13 Tl 0.25385 0.44934 0.96268 1.00000
Tl14 Tl 0.75385 0.55066 0.53732 1.00000
Tl15 Tl 0.74615 0.94934 0.03732 1.00000
Tl16 Tl 0.24615 0.05066 0.46268 1.00000
Rh1 Rh 0.24310 0.25000 0.31729 1.00000
Rh2 Rh 0.74310 0.75000 0.18271 1.00000
Rh3 Rh 0.75690 0.75000 0.68271 1.00000
Rh4 Rh 0.25690 0.25000 0.81729 1.00000
Rh5 Rh 0.98223 0.25000 0.07140 1.00000
Rh6 Rh 0.48223 0.75000 0.42860 1.00000
Rh7 Rh 0.01777 0.75000 0.92860 1.00000
Rh8 Rh 0.51777 0.25000 0.57140 1.00000
