导航

HEAS Data Platform · 材料科学计算数据库

Ca2CdSnHg5

Alexandria ALEX

Alex-ID: agm005176261 · 空间群: I4/mcm (#140)

基础信息

化学式
Ca2CdSnHg5
Alex-ID
agm005176261
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
515.70
ų
晶胞参数 a
9.1139
Å
晶胞参数 b
9.1139
Å
晶胞参数 c
8.9486
Å
α 角
120.61
°
β 角
120.61
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2CdSnHg5
Ca
4.00 · 22.2%
Cd
2.00 · 11.1%
Sn
2.00 · 11.1%
Hg
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2226
eV/atom
形成能
-0.1054
eV/atom
校正后总能量
-23.3673
eV
原始总能量
-23.3673
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
8.6790
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_275_spg140

分解产物

CaHg3 CaCdSn Hg

计算时间

2023-01-21 05:40:51.345214

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: agm005176261).

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 agm005176261
data_agm005176261
_cell_length_a     9.11391
_cell_length_b     9.11391
_cell_length_c     8.94860
_cell_angle_alpha  120.61299
_cell_angle_beta   120.61299
_cell_angle_gamma  90.00000
_cell_volume       515.70052
_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
  Ca1 Ca 0.12673 0.37327 0.00000 1.00000
  Ca2 Ca 0.62673 0.12673 0.00000 1.00000
  Ca3 Ca 0.37327 0.87327 1.00000 1.00000
  Ca4 Ca 0.87327 0.62673 0.00000 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.25000 0.25000 0.50000 1.00000
  Sn2 Sn 0.75000 0.75000 0.50000 1.00000
  Hg1 Hg 0.95408 0.45408 0.28668 1.00000
  Hg2 Hg 0.66740 0.16740 0.71332 1.00000
  Hg3 Hg 0.04592 0.54592 0.71332 1.00000
  Hg4 Hg 0.16740 0.04592 0.71332 1.00000
  Hg5 Hg 0.54592 0.66740 0.71332 1.00000
  Hg6 Hg 0.83260 0.95408 0.28668 1.00000
  Hg7 Hg 0.45408 0.33260 0.28668 1.00000
  Hg8 Hg 0.33260 0.83260 0.28668 1.00000
  Hg9 Hg 0.50000 0.50000 0.00000 1.00000
  Hg10 Hg 0.00000 0.00000 0.00000 1.00000
获取直接链接