ZnHg6(As2Cl3)2

Alexandria ALEX

Alex-ID: agm021302895 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

ZnHg6(As2Cl3)2

Alex-ID

agm021302895

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,987.44

Å³

晶胞参数 a

12.5526

晶胞参数 b

12.5526

晶胞参数 c

12.6201

α 角

89.14

β 角

90.86

γ 角

88.58

组成

元素组成（原子分数）

组成信息

化学式

ZnHg6(As2Cl3)2

4.00 · 5.9%

24.00 · 35.3%

16.00 · 23.5%

24.00 · 35.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6643

eV/atom

校正后总能量

-163.4336

原始总能量

-163.4336

电子结构

间接带隙

1.1008

直接带隙

1.1888

费米能级态密度

-0.0192

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6D6_3_spg15

分解产物

ZnHg6(As2Cl3)2

计算时间

2024-12-30 08:05:11

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: agm021302895).

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 agm021302895
data_agm021302895
_cell_length_a     12.55258
_cell_length_b     12.55258
_cell_length_c     12.62011
_cell_angle_alpha  89.14033
_cell_angle_beta   90.85967
_cell_angle_gamma  88.58012
_cell_volume       1987.44484
_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 0.27908 0.76380 0.82346 1.00000
  Zn2 Zn 0.72092 0.23620 0.17654 1.00000
  Zn3 Zn 0.23620 0.72092 0.32346 1.00000
  Zn4 Zn 0.76380 0.27908 0.67654 1.00000
  Hg1 Hg 0.25425 0.03561 0.00487 1.00000
  Hg2 Hg 0.49261 0.25174 0.96189 1.00000
  Hg3 Hg 0.49448 0.99532 0.75091 1.00000
  Hg4 Hg 0.74575 0.96439 0.99513 1.00000
  Hg5 Hg 0.50739 0.74826 0.03811 1.00000
  Hg6 Hg 0.50552 0.00468 0.24909 1.00000
  Hg7 Hg 0.74826 0.50739 0.46189 1.00000
  Hg8 Hg 0.00468 0.50552 0.25091 1.00000
  Hg9 Hg 0.96439 0.74575 0.50487 1.00000
  Hg10 Hg 0.25174 0.49261 0.53811 1.00000
  Hg11 Hg 0.99532 0.49448 0.74909 1.00000
  Hg12 Hg 0.03561 0.25425 0.49513 1.00000
  Hg13 Hg 0.04597 0.04597 0.25000 1.00000
  Hg14 Hg 0.75066 0.49155 0.97804 1.00000
  Hg15 Hg 0.49155 0.75066 0.52196 1.00000
  Hg16 Hg 0.95403 0.95403 0.75000 1.00000
  Hg17 Hg 0.24934 0.50845 0.02196 1.00000
  Hg18 Hg 0.50845 0.24934 0.47804 1.00000
  Hg19 Hg 0.99910 0.25323 0.99132 1.00000
  Hg20 Hg 0.50275 0.50275 0.75000 1.00000
  Hg21 Hg 0.25323 0.99910 0.50868 1.00000
  Hg22 Hg 0.00090 0.74677 0.00868 1.00000
  Hg23 Hg 0.49725 0.49725 0.25000 1.00000
  Hg24 Hg 0.74677 0.00090 0.49132 1.00000
  As1 As 0.44474 0.05554 0.93893 1.00000
  As2 As 0.55526 0.94446 0.06107 1.00000
  As3 As 0.94446 0.55526 0.43893 1.00000
  As4 As 0.05554 0.44474 0.56107 1.00000
  As5 As 0.05607 0.06315 0.04692 1.00000
  As6 As 0.55369 0.44536 0.94063 1.00000
  As7 As 0.44544 0.94768 0.55893 1.00000
  As8 As 0.94393 0.93685 0.95308 1.00000
  As9 As 0.44631 0.55464 0.05937 1.00000
  As10 As 0.55456 0.05232 0.44107 1.00000
  As11 As 0.55464 0.44631 0.44063 1.00000
  As12 As 0.05232 0.55456 0.05893 1.00000
  As13 As 0.93685 0.94393 0.54692 1.00000
  As14 As 0.44536 0.55369 0.55937 1.00000
  As15 As 0.94768 0.44544 0.94107 1.00000
  As16 As 0.06315 0.05607 0.45308 1.00000
  Cl1 Cl 0.20673 0.91301 0.74386 1.00000
  Cl2 Cl 0.25466 0.30626 0.95998 1.00000
  Cl3 Cl 0.59071 0.23508 0.70736 1.00000
  Cl4 Cl 0.79327 0.08699 0.25614 1.00000
  Cl5 Cl 0.74534 0.69374 0.04002 1.00000
  Cl6 Cl 0.40929 0.76492 0.29264 1.00000
  Cl7 Cl 0.69374 0.74534 0.45998 1.00000
  Cl8 Cl 0.76492 0.40929 0.20736 1.00000
  Cl9 Cl 0.08699 0.79327 0.24386 1.00000
  Cl10 Cl 0.30626 0.25466 0.54002 1.00000
  Cl11 Cl 0.23508 0.59071 0.79264 1.00000
  Cl12 Cl 0.91301 0.20673 0.75614 1.00000
  Cl13 Cl 0.25253 0.79490 0.00150 1.00000
  Cl14 Cl 0.53661 0.24483 0.19966 1.00000
  Cl15 Cl 0.70654 0.95222 0.76484 1.00000
  Cl16 Cl 0.74747 0.20510 0.99850 1.00000
  Cl17 Cl 0.46339 0.75517 0.80034 1.00000
  Cl18 Cl 0.29346 0.04778 0.23516 1.00000
  Cl19 Cl 0.75517 0.46339 0.69966 1.00000
  Cl20 Cl 0.04778 0.29346 0.26484 1.00000
  Cl21 Cl 0.20510 0.74747 0.50150 1.00000
  Cl22 Cl 0.24483 0.53661 0.30034 1.00000
  Cl23 Cl 0.95222 0.70654 0.73516 1.00000
  Cl24 Cl 0.79490 0.25253 0.49850 1.00000

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