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TlTcCl5

Alexandria ALEX

Alex-ID: agm005755469 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
TlTcCl5
Alex-ID
agm005755469
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
505.23
ų
晶胞参数 a
8.0888
Å
晶胞参数 b
8.0888
Å
晶胞参数 c
13.2525
Å
α 角
130.17
°
β 角
130.17
°
γ 角
67.72
°

组成

元素组成（原子分数）
组成信息
化学式
TlTcCl5
Tl
2.00 · 14.3%
Tc
2.00 · 14.3%
Cl
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.3458
eV/atom
形成能
-0.8991
eV/atom
校正后总能量
-50.5911
eV
原始总能量
-50.5911
eV

电子结构

间接带隙
0.0064
eV
直接带隙
0.0474
eV
费米能级态密度
7.4542
总磁矩
6.0191
μB

其他信息

原型 ID

ABC5_879_spg15

分解产物

TcCl4 Tl2TcCl6

计算时间

2023-07-14 03:16:33.464397

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: agm005755469).

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 agm005755469
data_agm005755469
_cell_length_a     8.08877
_cell_length_b     8.08877
_cell_length_c     13.25254
_cell_angle_alpha  130.17310
_cell_angle_beta   130.17311
_cell_angle_gamma  67.72483
_cell_volume       505.22552
_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 0.03689 0.46311 0.25000 1.00000
  Tl2 Tl 0.96311 0.53689 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.13809 0.80740 0.11159 1.00000
  Cl2 Cl 0.42658 0.79620 0.48969 1.00000
  Cl3 Cl 0.30740 0.63809 0.61159 1.00000
  Cl4 Cl 0.77055 0.72945 0.25000 1.00000
  Cl5 Cl 0.70380 0.07342 0.01031 1.00000
  Cl6 Cl 0.29620 0.92658 0.98969 1.00000
  Cl7 Cl 0.22945 0.27055 0.75000 1.00000
  Cl8 Cl 0.69260 0.36191 0.38841 1.00000
  Cl9 Cl 0.57342 0.20380 0.51031 1.00000
  Cl10 Cl 0.86191 0.19260 0.88841 1.00000
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