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Tl2NiCl4

Alexandria ALEX

Alex-ID: agm096136295 · 空间群: Pm (#6)

基础信息

化学式
Tl2NiCl4
Alex-ID
agm096136295
元素数
3
位点数
7
空间群
Pm (#6)
晶系
monoclinic
体积
247.12
ų
晶胞参数 a
4.3233
Å
晶胞参数 b
6.2106
Å
晶胞参数 c
9.5769
Å
α 角
90.26
°
β 角
90.05
°
γ 角
73.95
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2NiCl4
Tl
2.00 · 28.6%
Ni
1.00 · 14.3%
Cl
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1047
eV/atom
形成能
-1.0678
eV/atom
校正后总能量
-23.0065
eV
原始总能量
-23.0065
eV

电子结构

间接带隙
0.3827
eV
直接带隙
0.4069
eV
费米能级态密度
-0.3550
总磁矩
2.0055
μB

其他信息

原型 ID

AB2C4_532_spg156

分解产物

NiCl2 TlCl

计算时间

2025-04-10 16:59:59

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: agm096136295).

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 agm096136295
data_agm096136295
_cell_length_a     4.32327
_cell_length_b     6.21064
_cell_length_c     9.57691
_cell_angle_alpha  90.26076
_cell_angle_beta   90.05476
_cell_angle_gamma  73.95479
_cell_volume       247.12324
_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 0.95564 0.68568 0.13126 1.00000
  Tl2 Tl 0.96048 0.68010 0.58328 1.00000
  Ni1 Ni 0.47722 0.13839 0.85670 1.00000
  Cl1 Cl 0.41127 0.80457 0.85660 1.00000
  Cl2 Cl 0.44152 0.72311 0.35753 1.00000
  Cl3 Cl 0.63134 0.23184 0.65863 1.00000
  Cl4 Cl 0.62253 0.23631 0.05600 1.00000
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