TiTl(AgCl4)2

Alexandria ALEX

Alex-ID: agm004899033 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

TiTl(AgCl4)2

Alex-ID

agm004899033

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

331.05

Å³

晶胞参数 a

6.3657

晶胞参数 b

6.3596

晶胞参数 c

8.2397

α 角

85.23

β 角

85.32

γ 角

91.82

组成

元素组成（原子分数）

组成信息

化学式

TiTl(AgCl4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0640

eV/atom

形成能

-1.3464

eV/atom

校正后总能量

-42.1511

原始总能量

-42.1511

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.4605

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_355_spg12

分解产物

Tl2Ag4Cl9 Tl5(AgCl4)3 TiCl4 AgCl

计算时间

2022-12-20 22:34:00.331377

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: agm004899033).

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 agm004899033
data_agm004899033
_cell_length_a     6.36573
_cell_length_b     6.35956
_cell_length_c     8.23968
_cell_angle_alpha  85.22838
_cell_angle_beta   85.31970
_cell_angle_gamma  91.82205
_cell_volume       331.05411
_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 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.45151 0.44934 0.73624 1.00000
  Ag2 Ag 0.54849 0.55066 0.26376 1.00000
  Cl1 Cl 0.16577 0.80004 0.20448 1.00000
  Cl2 Cl 0.72988 0.73034 0.00434 1.00000
  Cl3 Cl 0.80082 0.16648 0.20386 1.00000
  Cl4 Cl 0.83423 0.19996 0.79552 1.00000
  Cl5 Cl 0.27012 0.26966 0.99566 1.00000
  Cl6 Cl 0.19918 0.83352 0.79614 1.00000
  Cl7 Cl 0.68496 0.68517 0.52991 1.00000
  Cl8 Cl 0.31504 0.31483 0.47009 1.00000

获取直接链接