Hg

Alexandria ALEX

Alex-ID: agm045759874 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Alex-ID

agm045759874

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

328.32

Å³

晶胞参数 a

6.2322

晶胞参数 b

8.1776

晶胞参数 c

7.9258

α 角

66.50

β 角

67.17

γ 角

67.27

组成

元素组成（原子分数）

组成信息

化学式

11.00 · 100.0%

能量与稳定性

凸包上方能量

0.0607

eV/atom

形成能

0.0607

eV/atom

校正后总能量

-3.3031

原始总能量

-3.3031

电子结构

间接带隙

0.0000

直接带隙

0.2154

费米能级态密度

0.2443

总磁矩

0.0000

μB

其他信息

原型 ID

A_917_spg71

分解产物

计算时间

2024-12-05 06:41:29

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045759874).

文献引用

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

BibTeX

@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...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm045759874
data_agm045759874
_cell_length_a     6.23221
_cell_length_b     8.17760
_cell_length_c     7.92582
_cell_angle_alpha  66.49595
_cell_angle_beta   67.16880
_cell_angle_gamma  67.26588
_cell_volume       328.31983
_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
  Hg1 Hg 0.12038 0.35518 0.18314 1.00000
  Hg2 Hg 0.87962 0.64482 0.81686 1.00000
  Hg3 Hg 0.71994 0.09867 0.53510 1.00000
  Hg4 Hg 0.52218 0.45576 0.72960 1.00000
  Hg5 Hg 0.19933 0.81589 0.92140 1.00000
  Hg6 Hg 0.85821 0.72585 0.36918 1.00000
  Hg7 Hg 0.80067 0.18411 0.07860 1.00000
  Hg8 Hg 0.47782 0.54424 0.27040 1.00000
  Hg9 Hg 0.28006 0.90133 0.46490 1.00000
  Hg10 Hg 0.14179 0.27415 0.63082 1.00000
  Hg11 Hg 0.50000 0.00000 0.00000 1.00000

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