Er2SnHg3
Alexandria ALEXAlex-ID: agm005667419 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_285_spg194
Er11Sn10 ErHg3 ErSnHg
2023-08-25 02:36:33.286076
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005667419).
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 agm005667419
data_agm005667419
_cell_length_a 7.38328
_cell_length_b 9.64855
_cell_length_c 9.64855
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 595.25681
_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 0.25000 0.00000 0.00000 1.00000
Er2 Er 0.75000 0.00000 0.00000 1.00000
Er3 Er 0.25000 0.49501 0.99002 1.00000
Er4 Er 0.25000 0.49501 0.50499 1.00000
Er5 Er 0.25000 0.00998 0.50499 1.00000
Er6 Er 0.75000 0.50499 0.00998 1.00000
Er7 Er 0.75000 0.50499 0.49501 1.00000
Er8 Er 0.75000 0.99002 0.49501 1.00000
Sn1 Sn 0.03865 0.66667 0.33333 1.00000
Sn2 Sn 0.96135 0.33333 0.66667 1.00000
Sn3 Sn 0.53865 0.33333 0.66667 1.00000
Sn4 Sn 0.46135 0.66667 0.33333 1.00000
Hg1 Hg 0.95202 0.83458 0.66917 1.00000
Hg2 Hg 0.95202 0.83458 0.16542 1.00000
Hg3 Hg 0.95202 0.33083 0.16542 1.00000
Hg4 Hg 0.04798 0.16542 0.33083 1.00000
Hg5 Hg 0.04798 0.16542 0.83458 1.00000
Hg6 Hg 0.04798 0.66917 0.83458 1.00000
Hg7 Hg 0.45202 0.16542 0.33083 1.00000
Hg8 Hg 0.45202 0.16542 0.83458 1.00000
Hg9 Hg 0.45202 0.66917 0.83458 1.00000
Hg10 Hg 0.54798 0.83458 0.66917 1.00000
Hg11 Hg 0.54798 0.83458 0.16542 1.00000
Hg12 Hg 0.54798 0.33083 0.16542 1.00000
