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Ta(HCl3)2

Alexandria ALEX

Alex-ID: agm005759941 · 空间群: C2/c (#15)

基础信息

化学式
Ta(HCl3)2
Alex-ID
agm005759941
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
527.83
ų
晶胞参数 a
5.9236
Å
晶胞参数 b
9.5135
Å
晶胞参数 c
9.5135
Å
α 角
81.65
°
β 角
94.30
°
γ 角
94.30
°

组成

元素组成(原子分数)
组成信息
化学式
Ta(HCl3)2
Ta
2.00 · 11.1%
H
4.00 · 22.2%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1058
eV/atom
形成能
-1.3292
eV/atom
校正后总能量
-75.6366
eV
原始总能量
-75.6366
eV

电子结构

间接带隙
0.2650
eV
直接带隙
0.4863
eV
费米能级态密度
1.3559
总磁矩
2.0151
μB

其他信息

原型 ID

AB2C6_1186_spg15

分解产物

H3Cl HCl TaCl5

计算时间

2023-07-12 19:25:18.066263

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: agm005759941).

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 agm005759941
data_agm005759941
_cell_length_a     5.92362
_cell_length_b     9.51348
_cell_length_c     9.51349
_cell_angle_alpha  81.65442
_cell_angle_beta   94.30430
_cell_angle_gamma  94.30427
_cell_volume       527.83219
_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
  Ta1 Ta 0.25000 0.92652 0.07348 1.00000
  Ta2 Ta 0.75000 0.07348 0.92652 1.00000
  H1 H 0.23249 0.34796 0.39485 1.00000
  H2 H 0.26751 0.60515 0.65204 1.00000
  H3 H 0.76751 0.65204 0.60515 1.00000
  H4 H 0.73249 0.39485 0.34796 1.00000
  Cl1 Cl 0.40867 0.28340 0.45552 1.00000
  Cl2 Cl 0.09133 0.54448 0.71660 1.00000
  Cl3 Cl 0.59133 0.71660 0.54448 1.00000
  Cl4 Cl 0.90867 0.45552 0.28340 1.00000
  Cl5 Cl 0.88305 0.09898 0.70167 1.00000
  Cl6 Cl 0.61695 0.29833 0.90102 1.00000
  Cl7 Cl 0.11695 0.90102 0.29833 1.00000
  Cl8 Cl 0.38305 0.70167 0.09898 1.00000
  Cl9 Cl 0.11576 0.17443 0.02563 1.00000
  Cl10 Cl 0.38424 0.97437 0.82557 1.00000
  Cl11 Cl 0.88424 0.82557 0.97437 1.00000
  Cl12 Cl 0.61576 0.02563 0.17443 1.00000
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