Cs2Hg2PtI4

Alexandria ALEX

Alex-ID: agm004567149 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Cs2Hg2PtI4

Alex-ID

agm004567149

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

381.46

Å³

晶胞参数 a

7.9722

晶胞参数 b

7.9722

晶胞参数 c

7.9722

α 角

99.53

β 角

114.66

γ 角

114.66

组成

元素组成（原子分数）

组成信息

化学式

Cs2Hg2PtI4

2.00 · 22.2%

1.00 · 11.1%

4.00 · 44.4%

能量与稳定性

凸包上方能量

0.0907

eV/atom

形成能

-0.7236

eV/atom

校正后总能量

-21.2358

原始总能量

-21.2358

电子结构

间接带隙

1.0809

直接带隙

1.1323

费米能级态密度

-0.0224

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4_166_spg139

分解产物

Cs2HgI4 Hg4Pt Pt

计算时间

2022-06-19 14:09:42.297313

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: agm004567149).

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 agm004567149
data_agm004567149
_cell_length_a     7.97216
_cell_length_b     7.97216
_cell_length_c     7.97216
_cell_angle_alpha  99.53101
_cell_angle_beta   114.65853
_cell_angle_gamma  114.65853
_cell_volume       381.45883
_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 0.50000 0.75000 0.25000 1.00000
  Cs2 Cs 0.50000 0.25000 0.75000 1.00000
  Hg1 Hg 1.00000 0.68864 0.68864 1.00000
  Hg2 Hg 0.00000 0.31136 0.31136 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  I1 I 0.00000 0.78083 0.21917 1.00000
  I2 I 0.56166 0.78083 0.78083 1.00000
  I3 I 0.00000 0.21917 0.78083 1.00000
  I4 I 0.43834 0.21917 0.21917 1.00000

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