Na2ErCl5
Alexandria ALEXAlex-ID: agm005886830 · 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
AB2C5_36_spg62
Na3ErCl6 ErCl3
2023-08-28 23:48:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005886830).
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 agm005886830
data_agm005886830
_cell_length_a 7.73854
_cell_length_b 8.22208
_cell_length_c 12.06617
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 767.73258
_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 0.47662 0.49527 0.82425 1.00000
Na2 Na 0.52338 0.50473 0.17575 1.00000
Na3 Na 0.97662 0.50473 0.67575 1.00000
Na4 Na 0.52338 0.99527 0.17575 1.00000
Na5 Na 0.02338 0.49527 0.32425 1.00000
Na6 Na 0.47662 0.00473 0.82425 1.00000
Na7 Na 0.02338 0.00473 0.32425 1.00000
Na8 Na 0.97662 0.99527 0.67575 1.00000
Er1 Er 0.41976 0.25000 0.50736 1.00000
Er2 Er 0.58024 0.75000 0.49264 1.00000
Er3 Er 0.91976 0.75000 0.99264 1.00000
Er4 Er 0.08024 0.25000 0.00736 1.00000
Cl1 Cl 0.06659 0.25000 0.51326 1.00000
Cl2 Cl 0.93341 0.75000 0.48674 1.00000
Cl3 Cl 0.56659 0.75000 0.98674 1.00000
Cl4 Cl 0.43341 0.25000 0.01326 1.00000
Cl5 Cl 0.33977 0.95531 0.58515 1.00000
Cl6 Cl 0.66023 0.04469 0.41485 1.00000
Cl7 Cl 0.83977 0.04469 0.91485 1.00000
Cl8 Cl 0.66023 0.45531 0.41485 1.00000
Cl9 Cl 0.16023 0.95531 0.08515 1.00000
Cl10 Cl 0.33977 0.54469 0.58515 1.00000
Cl11 Cl 0.16023 0.54469 0.08515 1.00000
Cl12 Cl 0.83977 0.45531 0.91485 1.00000
Cl13 Cl 0.18196 0.25000 0.79545 1.00000
Cl14 Cl 0.81804 0.75000 0.20455 1.00000
Cl15 Cl 0.68196 0.75000 0.70455 1.00000
Cl16 Cl 0.31804 0.25000 0.29545 1.00000
Cl17 Cl 0.63333 0.25000 0.68045 1.00000
Cl18 Cl 0.36667 0.75000 0.31955 1.00000
Cl19 Cl 0.13333 0.75000 0.81955 1.00000
Cl20 Cl 0.86667 0.25000 0.18045 1.00000
