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Tl3Zn2Cl7

Alexandria ALEX

Alex-ID: agm026763550 · 空间群: P1 (#1)

基础信息

化学式
Tl3Zn2Cl7
Alex-ID
agm026763550
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
392.25
ų
晶胞参数 a
6.8059
Å
晶胞参数 b
7.3751
Å
晶胞参数 c
8.9641
Å
α 角
101.53
°
β 角
93.73
°
γ 角
115.45
°

组成

元素组成(原子分数)
组成信息
化学式
Tl3Zn2Cl7
Tl
3.00 · 25.0%
Zn
2.00 · 16.7%
Cl
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0179
eV/atom
形成能
-1.4377
eV/atom
校正后总能量
-35.6848
eV
原始总能量
-35.6848
eV

电子结构

间接带隙
3.8145
eV
直接带隙
3.8271
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_448_spg2

分解产物

TlZnCl3 Tl2ZnCl4

计算时间

2025-02-27 04:11:31

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: agm026763550).

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 agm026763550
data_agm026763550
_cell_length_a     6.80587
_cell_length_b     7.37506
_cell_length_c     8.96405
_cell_angle_alpha  101.52607
_cell_angle_beta   93.72931
_cell_angle_gamma  115.45166
_cell_volume       392.24507
_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
  Tl1 Tl 0.94743 0.50826 0.94798 1.00000
  Tl2 Tl 0.64135 0.74274 0.32789 1.00000
  Tl3 Tl 0.25702 0.15196 0.64348 1.00000
  Zn1 Zn 0.73627 0.85451 0.80153 1.00000
  Zn2 Zn 0.28096 0.16508 0.21307 1.00000
  Cl1 Cl 0.67060 0.06787 0.67549 1.00000
  Cl2 Cl 0.87940 0.68416 0.63724 1.00000
  Cl3 Cl 0.05901 0.12060 0.97967 1.00000
  Cl4 Cl 0.16900 0.85870 0.27826 1.00000
  Cl5 Cl 0.63504 0.31145 0.17649 1.00000
  Cl6 Cl 0.49790 0.64100 0.92287 1.00000
  Cl7 Cl 0.22596 0.39391 0.39567 1.00000
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