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CsTl2CrCl8

Alexandria ALEX

Alex-ID: agm004895656 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
CsTl2CrCl8
Alex-ID
agm004895656
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
371.39
ų
晶胞参数 a
6.8767
Å
晶胞参数 b
6.8767
Å
晶胞参数 c
9.8995
Å
α 角
69.68
°
β 角
69.68
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsTl2CrCl8
Cs
1.00 · 8.3%
Tl
2.00 · 16.7%
Cr
1.00 · 8.3%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1033
eV/atom
形成能
-1.4338
eV/atom
校正后总能量
-42.4486
eV
原始总能量
-42.4486
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2924
eV
费米能级态密度
2.3038
总磁矩
1.0771
μB

其他信息

原型 ID

ABC2D8_456_spg148

分解产物

TlCl2 Cs3Cr2Cl9 CrCl3

计算时间

2022-12-19 19:29:32.049866

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: agm004895656).

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 agm004895656
data_agm004895656
_cell_length_a     6.87675
_cell_length_b     6.87675
_cell_length_c     9.89952
_cell_angle_alpha  69.67606
_cell_angle_beta   69.67606
_cell_angle_gamma  60.00000
_cell_volume       371.39054
_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 0.50000 0.50000 1.00000
  Tl1 Tl 0.29099 0.29099 0.12702 1.00000
  Tl2 Tl 0.70901 0.70901 0.87298 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.19437 0.19437 0.41689 1.00000
  Cl2 Cl 0.72948 0.26456 0.14464 1.00000
  Cl3 Cl 0.80563 0.80563 0.58311 1.00000
  Cl4 Cl 0.86131 0.72948 0.14464 1.00000
  Cl5 Cl 0.13869 0.27052 0.85536 1.00000
  Cl6 Cl 0.26456 0.86131 0.14464 1.00000
  Cl7 Cl 0.73544 0.13869 0.85536 1.00000
  Cl8 Cl 0.27052 0.73544 0.85536 1.00000
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