Pm5Hg2HC
Alexandria ALEXAlex-ID: agm005158337 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_211_spg36
Pm3HgC Pm2HgH2 Pm2Hg
2023-01-07 22:01:47.901643
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158337).
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 agm005158337
data_agm005158337
_cell_length_a 3.83568
_cell_length_b 9.19500
_cell_length_c 13.31662
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.03881
_cell_volume 459.33521
_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
Pm1 Pm 0.33627 0.67255 0.01556 1.00000
Pm2 Pm 0.69220 0.38440 0.88666 1.00000
Pm3 Pm 0.50102 0.00204 0.77716 1.00000
Pm4 Pm 0.30625 0.61250 0.64802 1.00000
Pm5 Pm 0.94958 0.89916 0.52199 1.00000
Pm6 Pm 0.66373 0.32745 0.51556 1.00000
Pm7 Pm 0.30780 0.61560 0.38666 1.00000
Pm8 Pm 0.49898 0.99796 0.27716 1.00000
Pm9 Pm 0.69375 0.38750 0.14802 1.00000
Pm10 Pm 0.05042 0.10084 0.02199 1.00000
Hg1 Hg 0.87132 0.74264 0.82836 1.00000
Hg2 Hg 0.12555 0.25110 0.70117 1.00000
Hg3 Hg 0.12868 0.25736 0.32836 1.00000
Hg4 Hg 0.87445 0.74890 0.20117 1.00000
H1 H 0.56668 0.13337 0.92684 1.00000
H2 H 0.43332 0.86663 0.42684 1.00000
C1 C 0.80510 0.61020 0.51822 1.00000
C2 C 0.19490 0.38980 0.01822 1.00000
获取直接链接