Ga4Hg11(AsCl4)4

Alexandria ALEX

Alex-ID: agm008804697 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ga4Hg11(AsCl4)4

Alex-ID

agm008804697

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,221.80

Å³

晶胞参数 a

7.9217

晶胞参数 b

7.8448

晶胞参数 c

23.1181

α 角

85.71

β 角

79.43

γ 角

59.92

组成

元素组成（原子分数）

组成信息

化学式

Ga4Hg11(AsCl4)4

4.00 · 11.4%

11.00 · 31.4%

4.00 · 11.4%

16.00 · 45.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9612

eV/atom

校正后总能量

-88.3879

原始总能量

-88.3879

电子结构

间接带隙

1.5191

直接带隙

1.7925

费米能级态密度

-0.0002

总磁矩

0.0000

μB

其他信息

原型 ID

A4B4C11D16_0_spg12

分解产物

Ga4Hg11(AsCl4)4

计算时间

2025-01-02 17:12:56.894397

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: agm008804697).

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

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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 agm008804697
data_agm008804697
_cell_length_a     7.92168
_cell_length_b     7.84476
_cell_length_c     23.11807
_cell_angle_alpha  85.70522
_cell_angle_beta   79.43403
_cell_angle_gamma  59.91676
_cell_volume       1221.80048
_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
  Ga1 Ga 0.82750 0.46645 0.37940 1.00000
  Ga2 Ga 0.17236 0.53350 0.62059 1.00000
  Ga3 Ga 0.33619 0.75108 0.11896 1.00000
  Ga4 Ga 0.66375 0.24895 0.88106 1.00000
  Hg1 Hg 0.98889 0.48187 0.05789 1.00000
  Hg2 Hg 0.01113 0.51810 0.94211 1.00000
  Hg3 Hg 0.53668 0.07049 0.38438 1.00000
  Hg4 Hg 0.46359 0.92972 0.61561 1.00000
  Hg5 Hg 0.50020 0.00007 0.50000 1.00000
  Hg6 Hg 0.27914 0.27750 0.21783 1.00000
  Hg7 Hg 0.72090 0.72257 0.78216 1.00000
  Hg8 Hg 0.77492 0.27817 0.22080 1.00000
  Hg9 Hg 0.77614 0.77903 0.22043 1.00000
  Hg10 Hg 0.22526 0.72178 0.77920 1.00000
  Hg11 Hg 0.22394 0.22091 0.77958 1.00000
  As1 As 0.96971 0.44085 0.17091 1.00000
  As2 As 0.03039 0.55914 0.82908 1.00000
  As3 As 0.57786 0.11721 0.26905 1.00000
  As4 As 0.42224 0.88277 0.73092 1.00000
  Cl1 Cl 0.24547 0.79208 0.21561 1.00000
  Cl2 Cl 0.75439 0.20791 0.78442 1.00000
  Cl3 Cl 0.06701 0.87984 0.07929 1.00000
  Cl4 Cl 0.93299 0.12022 0.92070 1.00000
  Cl5 Cl 0.98208 0.15525 0.34962 1.00000
  Cl6 Cl 0.01505 0.59603 0.34072 1.00000
  Cl7 Cl 0.01747 0.84467 0.65042 1.00000
  Cl8 Cl 0.98520 0.40350 0.65928 1.00000
  Cl9 Cl 0.55356 0.62541 0.34002 1.00000
  Cl10 Cl 0.44644 0.37468 0.65992 1.00000
  Cl11 Cl 0.52037 0.43168 0.09853 1.00000
  Cl12 Cl 0.51377 0.89594 0.08968 1.00000
  Cl13 Cl 0.47955 0.56835 0.90147 1.00000
  Cl14 Cl 0.48619 0.10409 0.91039 1.00000
  Cl15 Cl 0.76145 0.49889 0.47483 1.00000
  Cl16 Cl 0.23820 0.50130 0.52515 1.00000

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