ZnHg4(SbI2)2

Alexandria ALEX

Alex-ID: agm020050604 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

ZnHg4(SbI2)2

Alex-ID

agm020050604

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

908.20

Å³

晶胞参数 a

8.6563

晶胞参数 b

8.4990

晶胞参数 c

13.6100

α 角

89.87

β 角

88.02

γ 角

114.81

组成

元素组成（原子分数）

组成信息

化学式

ZnHg4(SbI2)2

2.00 · 9.1%

8.00 · 36.4%

4.00 · 18.2%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0005

eV/atom

形成能

-0.2439

eV/atom

校正后总能量

-39.6995

原始总能量

-39.6995

电子结构

间接带隙

0.6706

直接带隙

0.6710

费米能级态密度

-0.4098

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4_15_spg4

分解产物

ZnI2 Sb Hg SbI3

计算时间

2025-01-19 16:20:42

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: agm020050604).

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 agm020050604
data_agm020050604
_cell_length_a     8.65626
_cell_length_b     8.49901
_cell_length_c     13.60996
_cell_angle_alpha  89.86931
_cell_angle_beta   88.02314
_cell_angle_gamma  114.80564
_cell_volume       908.20186
_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
  Zn1 Zn 0.02416 0.10291 0.86098 1.00000
  Zn2 Zn 0.00843 0.90144 0.36073 1.00000
  Hg1 Hg 0.32612 0.69950 0.77240 1.00000
  Hg2 Hg 0.03945 0.47612 0.50638 1.00000
  Hg3 Hg 0.93112 0.56625 0.99317 1.00000
  Hg4 Hg 0.48277 0.37451 0.57430 1.00000
  Hg5 Hg 0.66203 0.33649 0.29226 1.00000
  Hg6 Hg 0.42776 0.07817 0.02068 1.00000
  Hg7 Hg 0.60842 0.90471 0.48513 1.00000
  Hg8 Hg 0.43273 0.55781 0.05282 1.00000
  Sb1 Sb 0.70393 0.26075 0.48145 1.00000
  Sb2 Sb 0.35745 0.62271 0.58086 1.00000
  Sb3 Sb 0.27676 0.73932 0.96790 1.00000
  Sb4 Sb 0.63043 0.39052 0.09680 1.00000
  I1 I 0.71170 0.84792 0.27791 1.00000
  I2 I 0.22586 0.22944 0.35335 1.00000
  I3 I 0.09112 0.16249 0.04905 1.00000
  I4 I 0.31859 0.13782 0.76827 1.00000
  I5 I 0.91599 0.82377 0.54979 1.00000
  I6 I 0.79027 0.77898 0.85161 1.00000
  I7 I 0.91455 0.32648 0.79381 1.00000
  I8 I 0.12035 0.68191 0.28782 1.00000

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