TmHg(H4Au)2
Alexandria ALEXAlex-ID: agm007479507 · 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
ABC2D8_1149_spg2
HgH4 TmH3 TmAu4 H6Au
2025-04-29 23:54:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007479507).
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 agm007479507
data_agm007479507
_cell_length_a 4.83071
_cell_length_b 4.72953
_cell_length_c 10.57250
_cell_angle_alpha 108.35116
_cell_angle_beta 103.26212
_cell_angle_gamma 120.64328
_cell_volume 173.31723
_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
Tm1 Tm 0.00000 0.50000 0.50000 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
H1 H 0.11395 0.61819 0.32182 1.00000
H2 H 0.61186 0.94205 0.27386 1.00000
H3 H 0.88605 0.38181 0.67818 1.00000
H4 H 0.38814 0.05795 0.72614 1.00000
H5 H 0.19108 0.39995 0.68155 1.00000
H6 H 0.80892 0.60005 0.31845 1.00000
H7 H 0.31221 0.27380 0.36887 1.00000
H8 H 0.68779 0.72620 0.63113 1.00000
Au1 Au 0.53443 0.38742 0.67456 1.00000
Au2 Au 0.46557 0.61258 0.32544 1.00000
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