CaFeHg
Alexandria ALEXAlex-ID: agm002260894 · 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
ABC_6_spg62
Fe CaHg
2023-03-24 17:39:30.299095
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002260894).
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 agm002260894
data_agm002260894
_cell_length_a 3.90442
_cell_length_b 8.04202
_cell_length_c 8.83825
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 277.51614
_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 0.25000 0.45297 0.80731 1.00000
Ca2 Ca 0.75000 0.04703 0.30731 1.00000
Ca3 Ca 0.75000 0.54703 0.19269 1.00000
Ca4 Ca 0.25000 0.95297 0.69269 1.00000
Hg1 Hg 0.75000 0.24365 0.61146 1.00000
Hg2 Hg 0.25000 0.75635 0.38854 1.00000
Hg3 Hg 0.25000 0.25635 0.11146 1.00000
Hg4 Hg 0.75000 0.74365 0.88854 1.00000
Fe1 Fe 0.25000 0.92152 0.04550 1.00000
Fe2 Fe 0.25000 0.42152 0.45450 1.00000
Fe3 Fe 0.75000 0.07848 0.95450 1.00000
Fe4 Fe 0.75000 0.57848 0.54550 1.00000
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