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TaHCl6

Alexandria ALEX

Alex-ID: agm007359014 · 空间群: P-1 (#2)

基础信息

化学式
TaHCl6
Alex-ID
agm007359014
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
242.65
ų
晶胞参数 a
6.4675
Å
晶胞参数 b
6.6645
Å
晶胞参数 c
7.2381
Å
α 角
94.88
°
β 角
113.22
°
γ 角
116.73
°

组成

元素组成(原子分数)
组成信息
化学式
TaHCl6
Ta
1.00 · 12.5%
H
1.00 · 12.5%
Cl
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0465
eV/atom
形成能
-1.5529
eV/atom
校正后总能量
-35.0390
eV
原始总能量
-35.0390
eV

电子结构

间接带隙
2.4679
eV
直接带隙
2.5001
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_238_spg12

分解产物

HCl TaCl5

计算时间

2024-05-04 04:39:23.474533

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: agm007359014).

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 agm007359014
data_agm007359014
_cell_length_a     6.46745
_cell_length_b     6.66455
_cell_length_c     7.23807
_cell_angle_alpha  94.87837
_cell_angle_beta   113.21538
_cell_angle_gamma  116.72772
_cell_volume       242.65416
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.55235 0.94420 0.81445 1.00000
  Cl2 Cl 0.11820 0.20920 0.78098 1.00000
  Cl3 Cl 0.84646 0.64932 0.75492 1.00000
  Cl4 Cl 0.88180 0.79080 0.21902 1.00000
  Cl5 Cl 0.44765 0.05580 0.18555 1.00000
  Cl6 Cl 0.15354 0.35068 0.24508 1.00000
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