Er3C2Cl
Alexandria ALEXAlex-ID: agm005804834 · 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_793_spg2
Er2CCl Er3C4 Er2C
2023-08-07 08:23:31.340571
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005804834).
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 agm005804834
data_agm005804834
_cell_length_a 3.61738
_cell_length_b 6.49836
_cell_length_c 10.50844
_cell_angle_alpha 65.41057
_cell_angle_beta 90.00000
_cell_angle_gamma 106.16056
_cell_volume 213.83953
_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
Er1 Er 0.66418 0.32837 0.93141 1.00000
Er2 Er 0.97416 0.94832 0.77472 1.00000
Er3 Er 0.64008 0.28016 0.40374 1.00000
Er4 Er 0.02584 0.05168 0.22528 1.00000
Er5 Er 0.33582 0.67163 0.06859 1.00000
Er6 Er 0.35992 0.71984 0.59626 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
C2 C 0.00000 0.00000 0.50000 1.00000
C3 C 0.66593 0.33186 0.16735 1.00000
C4 C 0.33407 0.66814 0.83265 1.00000
Cl1 Cl 0.32897 0.65793 0.34314 1.00000
Cl2 Cl 0.67103 0.34207 0.65686 1.00000
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