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CdCu4Sn2HgSe8

Alexandria ALEX

Alex-ID: agm010296172 · 空间群: P-42m (#111)

Alexandria Database API

基础信息

化学式
CdCu4Sn2HgSe8
Alex-ID
agm010296172
元素数
5
位点数
16
空间群
P-42m (#111)
晶系
tetragonal
体积
407.77
ų
晶胞参数 a
5.9275
Å
晶胞参数 b
5.9275
Å
晶胞参数 c
11.6055
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CdCu4Sn2HgSe8
Cd
1.00 · 6.3%
Cu
4.00 · 25.0%
Sn
2.00 · 12.5%
Hg
1.00 · 6.3%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0055
eV/atom
形成能
-0.3035
eV/atom
校正后总能量
-58.7113
eV
原始总能量
-58.7113
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
1.4744
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4E8_11_spg111

分解产物

Cu3SnSe4 SnSe CdSe HgSe

计算时间

2024-05-03 18:26:51.294535

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: agm010296172).

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 agm010296172
data_agm010296172
_cell_length_a     5.92754
_cell_length_b     5.92754
_cell_length_c     11.60546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       407.76619
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.75025 1.00000
  Cu2 Cu 0.50000 0.00000 0.24975 1.00000
  Cu3 Cu 0.50000 0.00000 0.75025 1.00000
  Cu4 Cu 0.00000 0.50000 0.24975 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.24289 0.24289 0.64278 1.00000
  Se2 Se 0.74464 0.74464 0.14112 1.00000
  Se3 Se 0.75711 0.75711 0.64278 1.00000
  Se4 Se 0.25536 0.25536 0.14112 1.00000
  Se5 Se 0.25536 0.74464 0.85888 1.00000
  Se6 Se 0.75711 0.24289 0.35722 1.00000
  Se7 Se 0.74464 0.25536 0.85888 1.00000
  Se8 Se 0.24289 0.75711 0.35722 1.00000
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