Ag2PtPbCl8

Alexandria ALEX

Alex-ID: agm004891702 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ag2PtPbCl8

Alex-ID

agm004891702

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

345.44

Å³

晶胞参数 a

6.5559

晶胞参数 b

6.7991

晶胞参数 c

8.2973

α 角

71.33

β 角

92.14

γ 角

99.58

组成

元素组成（原子分数）

组成信息

化学式

Ag2PtPbCl8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0335

eV/atom

形成能

-1.0019

eV/atom

校正后总能量

-37.5529

原始总能量

-37.5528

电子结构

间接带隙

0.9738

直接带隙

0.9883

费米能级态密度

-0.0475

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_290_spg2

分解产物

Ag2PtCl6 PbCl2

计算时间

2022-12-19 15:11:52.506800

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: agm004891702).

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 agm004891702
data_agm004891702
_cell_length_a     6.55591
_cell_length_b     6.79905
_cell_length_c     8.29731
_cell_angle_alpha  71.32945
_cell_angle_beta   92.14108
_cell_angle_gamma  99.58221
_cell_volume       345.44224
_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
  Ag1 Ag 0.50729 0.31576 0.71570 1.00000
  Ag2 Ag 0.49271 0.68424 0.28430 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.09933 0.76885 0.25965 1.00000
  Cl2 Cl 0.68578 0.76921 0.00956 1.00000
  Cl3 Cl 0.84641 0.17868 0.15110 1.00000
  Cl4 Cl 0.90067 0.23115 0.74035 1.00000
  Cl5 Cl 0.31422 0.23079 0.99044 1.00000
  Cl6 Cl 0.15359 0.82132 0.84890 1.00000
  Cl7 Cl 0.60657 0.73235 0.56993 1.00000
  Cl8 Cl 0.39343 0.26765 0.43007 1.00000

获取直接链接