Al2AgHgSe4
Alexandria ALEXAlex-ID: agm004872736 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_353_spg1
Al2HgSe4 AlAgSe2 Hg
2023-01-21 13:37:02.538963
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004872736).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004872736
data_agm004872736
_cell_length_a 5.64446
_cell_length_b 5.64446
_cell_length_c 7.87082
_cell_angle_alpha 111.03175
_cell_angle_beta 111.03174
_cell_angle_gamma 89.99903
_cell_volume 216.06572
_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
Al1 Al 0.74990 0.25001 0.50009 1.00000
Al2 Al 0.25001 0.74990 0.50009 1.00000
Ag1 Ag 0.50039 0.50039 0.00063 1.00000
Hg1 Hg 0.00002 0.00002 0.99942 1.00000
Se1 Se 0.58951 0.58951 0.70963 1.00000
Se2 Se 0.40999 0.88036 0.29066 1.00000
Se3 Se 0.88036 0.40999 0.29066 1.00000
Se4 Se 0.12011 0.12011 0.70940 1.00000
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