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Cs3Ga2Hg13

Alexandria ALEX

Alex-ID: agm005572811 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
Cs3Ga2Hg13
Alex-ID
agm005572811
元素数
3
位点数
18
空间群
P6/mmm (#191)
晶系
hexagonal
体积
589.78
ų
晶胞参数 a
7.1442
Å
晶胞参数 b
7.1442
Å
晶胞参数 c
13.3429
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3Ga2Hg13
Cs
3.00 · 16.7%
Ga
2.00 · 11.1%
Hg
13.00 · 72.2%

能量与稳定性

凸包上方能量
0.0593
eV/atom
形成能
-0.0856
eV/atom
校正后总能量
-14.8617
eV
原始总能量
-14.8617
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.0806
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C13_1_spg191

分解产物

CsGa7 Cs5Hg19 Hg

计算时间

2023-06-03 14:03:57.202284

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: agm005572811).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005572811
data_agm005572811
_cell_length_a     7.14422
_cell_length_b     7.14422
_cell_length_c     13.34286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       589.77959
_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
  Cs1 Cs 0.00000 0.00000 0.32818 1.00000
  Cs2 Cs 0.00000 0.00000 0.67182 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.00000 1.00000
  Ga2 Ga 0.66667 0.33333 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 0.33333 0.66667 0.32315 1.00000
  Hg5 Hg 0.66667 0.33333 0.67685 1.00000
  Hg6 Hg 0.66667 0.33333 0.32315 1.00000
  Hg7 Hg 0.33333 0.66667 0.67685 1.00000
  Hg8 Hg 0.50000 0.00000 0.14965 1.00000
  Hg9 Hg 0.50000 0.00000 0.85035 1.00000
  Hg10 Hg 0.00000 0.50000 0.14965 1.00000
  Hg11 Hg 0.00000 0.50000 0.85035 1.00000
  Hg12 Hg 0.50000 0.50000 0.14965 1.00000
  Hg13 Hg 0.50000 0.50000 0.85035 1.00000
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