Ca6Ag3Hg
Alexandria ALEXAlex-ID: agm005990083 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_56_spg11
Ca5Ag2Hg CaAg
2023-09-13 04:53:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990083).
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 agm005990083
data_agm005990083
_cell_length_a 4.32765
_cell_length_b 11.39363
_cell_length_c 13.55643
_cell_angle_alpha 110.71865
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 625.20673
_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 0.75000 0.48229 0.61845 1.00000
Ca2 Ca 0.25000 0.51771 0.38155 1.00000
Ca3 Ca 0.75000 0.84257 0.09968 1.00000
Ca4 Ca 0.25000 0.15743 0.90032 1.00000
Ca5 Ca 0.75000 0.41717 0.09693 1.00000
Ca6 Ca 0.25000 0.58283 0.90307 1.00000
Ca7 Ca 0.75000 0.74432 0.32228 1.00000
Ca8 Ca 0.25000 0.25568 0.67772 1.00000
Ca9 Ca 0.75000 0.10515 0.43667 1.00000
Ca10 Ca 0.25000 0.89485 0.56333 1.00000
Ca11 Ca 0.75000 0.83895 0.79318 1.00000
Ca12 Ca 0.25000 0.16105 0.20682 1.00000
Ag1 Ag 0.75000 0.36435 0.84812 1.00000
Ag2 Ag 0.25000 0.63565 0.15188 1.00000
Ag3 Ag 0.75000 0.69357 0.53360 1.00000
Ag4 Ag 0.25000 0.30643 0.46640 1.00000
Ag5 Ag 0.75000 0.09113 0.03264 1.00000
Ag6 Ag 0.25000 0.90887 0.96736 1.00000
Hg1 Hg 0.75000 0.07422 0.70967 1.00000
Hg2 Hg 0.25000 0.92578 0.29033 1.00000
