Cs2CuPtI6

Alexandria ALEX

Alex-ID: agm004476355 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Cs2CuPtI6

Alex-ID

agm004476355

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

384.88

Å³

晶胞参数 a

8.3285

晶胞参数 b

8.3285

晶胞参数 c

8.0913

α 角

59.03

β 角

59.03

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2CuPtI6

2.00 · 20.0%

6.00 · 60.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.0837

eV/atom

形成能

-0.6500

eV/atom

校正后总能量

-27.7612

原始总能量

-27.7612

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.7513

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

Cs3Cu2I5 Cs2PtI6 CuPt Cu3I4

计算时间

2017-08-31 05:45:25

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: agm004476355).

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 agm004476355
data_agm004476355
_cell_length_a     8.32853
_cell_length_b     8.32853
_cell_length_c     8.09131
_cell_angle_alpha  59.02534
_cell_angle_beta   59.02534
_cell_angle_gamma  90.00000
_cell_volume       384.87593
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  I1 I 0.26798 0.26798 0.46405 1.00000
  I2 I 0.73202 0.73202 0.53595 1.00000
  I3 I 0.23127 0.23127 0.00000 1.00000
  I4 I 0.76873 0.76873 0.00000 1.00000
  I5 I 0.76873 0.23127 0.00000 1.00000
  I6 I 0.23127 0.76873 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000

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