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TiPbCl6

Alexandria ALEX

Alex-ID: agm005745397 · 空间群: C2/c (#15)

基础信息

化学式
TiPbCl6
Alex-ID
agm005745397
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
437.06
ų
晶胞参数 a
6.7560
Å
晶胞参数 b
6.7560
Å
晶胞参数 c
10.0031
Å
α 角
91.55
°
β 角
91.55
°
γ 角
73.30
°

组成

元素组成(原子分数)
组成信息
化学式
TiPbCl6
Ti
2.00 · 12.5%
Pb
2.00 · 12.5%
Cl
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0631
eV/atom
形成能
-1.8101
eV/atom
校正后总能量
-67.2140
eV
原始总能量
-67.2140
eV

电子结构

间接带隙
1.8674
eV
直接带隙
1.8861
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_185_spg15

分解产物

TiCl4 PbCl2

计算时间

2023-07-24 18:30:47.696628

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: agm005745397).

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 agm005745397
data_agm005745397
_cell_length_a     6.75597
_cell_length_b     6.75597
_cell_length_c     10.00314
_cell_angle_alpha  91.55486
_cell_angle_beta   91.55486
_cell_angle_gamma  73.29830
_cell_volume       437.06274
_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
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.01954 0.98046 0.25000 1.00000
  Pb2 Pb 0.98046 0.01954 0.75000 1.00000
  Cl1 Cl 0.26134 0.60090 0.39757 1.00000
  Cl2 Cl 0.73866 0.39910 0.60243 1.00000
  Cl3 Cl 0.39910 0.73866 0.10243 1.00000
  Cl4 Cl 0.60090 0.26134 0.89757 1.00000
  Cl5 Cl 0.86471 0.44659 0.28937 1.00000
  Cl6 Cl 0.13529 0.55341 0.71063 1.00000
  Cl7 Cl 0.55341 0.13529 0.21063 1.00000
  Cl8 Cl 0.44659 0.86471 0.78937 1.00000
  Cl9 Cl 0.14261 0.20341 0.99959 1.00000
  Cl10 Cl 0.85739 0.79659 0.00041 1.00000
  Cl11 Cl 0.79659 0.85739 0.50041 1.00000
  Cl12 Cl 0.20341 0.14261 0.49959 1.00000
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