Cu4Sn2HgSe7

Alexandria ALEX

Alex-ID: agm020163864 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Cu4Sn2HgSe7

Alex-ID

agm020163864

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

698.13

Å³

晶胞参数 a

9.8645

晶胞参数 b

9.8645

晶胞参数 c

10.6503

α 角

87.54

β 角

92.46

γ 角

137.60

组成

元素组成（原子分数）

组成信息

化学式

Cu4Sn2HgSe7

8.00 · 28.6%

4.00 · 14.3%

2.00 · 7.1%

14.00 · 50.0%

能量与稳定性

凸包上方能量

0.0198

eV/atom

形成能

-0.2446

eV/atom

校正后总能量

-105.7300

原始总能量

-105.7300

电子结构

间接带隙

0.0647

直接带隙

0.0647

费米能级态密度

2.4488

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D7_12_spg9

分解产物

Cu3SnSe4 SnSe HgSe

计算时间

2025-01-22 10:57:25

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: agm020163864).

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 agm020163864
data_agm020163864
_cell_length_a     9.86452
_cell_length_b     9.86452
_cell_length_c     10.65030
_cell_angle_alpha  87.53731
_cell_angle_beta   92.46269
_cell_angle_gamma  137.59633
_cell_volume       698.13126
_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
  Cu1 Cu 0.18023 0.17604 0.98987 1.00000
  Cu2 Cu 0.82396 0.81977 0.48987 1.00000
  Cu3 Cu 0.27156 0.41086 0.62539 1.00000
  Cu4 Cu 0.58914 0.72844 0.12539 1.00000
  Cu5 Cu 0.11963 0.52870 0.90582 1.00000
  Cu6 Cu 0.47130 0.88037 0.40582 1.00000
  Cu7 Cu 0.88329 0.43667 0.55649 1.00000
  Cu8 Cu 0.56333 0.11671 0.05649 1.00000
  Sn1 Sn 0.73944 0.58341 0.83498 1.00000
  Sn2 Sn 0.41659 0.26056 0.33498 1.00000
  Sn3 Sn 0.69853 0.97479 0.76397 1.00000
  Sn4 Sn 0.02521 0.30147 0.26397 1.00000
  Hg1 Hg 0.32123 0.01963 0.70083 1.00000
  Hg2 Hg 0.98037 0.67877 0.20083 1.00000
  Se1 Se 0.12480 0.18322 0.44526 1.00000
  Se2 Se 0.81678 0.87520 0.94526 1.00000
  Se3 Se 0.00673 0.35511 0.70871 1.00000
  Se4 Se 0.64489 0.99327 0.20871 1.00000
  Se5 Se 0.41178 0.89161 0.87768 1.00000
  Se6 Se 0.10839 0.58822 0.37768 1.00000
  Se7 Se 0.85040 0.46310 0.98934 1.00000
  Se8 Se 0.53690 0.14960 0.48934 1.00000
  Se9 Se 0.92871 0.70283 0.62389 1.00000
  Se10 Se 0.29717 0.07129 0.12389 1.00000
  Se11 Se 0.70317 0.64731 0.28922 1.00000
  Se12 Se 0.35269 0.29683 0.78922 1.00000
  Se13 Se 0.55510 0.76087 0.56219 1.00000
  Se14 Se 0.23913 0.44490 0.06219 1.00000

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