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Ti2Tl5Cl12

Alexandria ALEX

Alex-ID: agm005652269 · 空间群: C2/m (#12)

基础信息

化学式
Ti2Tl5Cl12
Alex-ID
agm005652269
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
652.62
ų
晶胞参数 a
7.3300
Å
晶胞参数 b
10.6277
Å
晶胞参数 c
9.4343
Å
α 角
104.24
°
β 角
112.86
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2Tl5Cl12
Ti
2.00 · 10.5%
Tl
5.00 · 26.3%
Cl
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0537
eV/atom
形成能
-1.6287
eV/atom
校正后总能量
-73.6120
eV
原始总能量
-73.6120
eV

电子结构

间接带隙
0.4563
eV
直接带隙
0.5623
eV
费米能级态密度
-0.0534
总磁矩
0.9990
μB

其他信息

原型 ID

A2B5C12_285_spg12

分解产物

Ti(TlCl3)2 Ti2(TlCl3)3 TlCl

计算时间

2023-06-23 04:53:57.103949

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: agm005652269).

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 agm005652269
data_agm005652269
_cell_length_a     7.32995
_cell_length_b     10.62771
_cell_length_c     9.43429
_cell_angle_alpha  104.24444
_cell_angle_beta   112.85958
_cell_angle_gamma  90.00000
_cell_volume       652.62315
_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 0.23731 0.00000 0.00000 1.00000
  Ti2 Ti 0.76269 1.00000 1.00000 1.00000
  Tl1 Tl 0.69845 0.37050 0.39690 1.00000
  Tl2 Tl 0.68522 0.79359 0.37044 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.31478 0.20641 0.62956 1.00000
  Tl5 Tl 0.30155 0.62950 0.60310 1.00000
  Cl1 Cl 0.99958 0.83683 0.99916 1.00000
  Cl2 Cl 0.89191 0.05901 0.27294 1.00000
  Cl3 Cl 0.38103 0.05901 0.27294 1.00000
  Cl4 Cl 0.90320 0.57460 0.30587 1.00000
  Cl5 Cl 0.40266 0.57460 0.30587 1.00000
  Cl6 Cl 0.50012 0.15237 0.00023 1.00000
  Cl7 Cl 0.49988 0.84763 0.99977 1.00000
  Cl8 Cl 0.09680 0.42540 0.69413 1.00000
  Cl9 Cl 0.59734 0.42540 0.69413 1.00000
  Cl10 Cl 0.10809 0.94099 0.72706 1.00000
  Cl11 Cl 0.61897 0.94099 0.72706 1.00000
  Cl12 Cl 0.00042 0.16317 0.00084 1.00000
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