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TaH2Cl

Alexandria ALEX

Alex-ID: agm003633765 · 空间群: P2_1/m (#11)

基础信息

化学式
TaH2Cl
Alex-ID
agm003633765
元素数
3
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
123.25
ų
晶胞参数 a
3.1614
Å
晶胞参数 b
4.8988
Å
晶胞参数 c
7.9593
Å
α 角
89.14
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TaH2Cl
Ta
2.00 · 25.0%
H
4.00 · 50.0%
Cl
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1176
eV/atom
形成能
-0.5769
eV/atom
校正后总能量
-43.7875
eV
原始总能量
-43.7875
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1560
eV
费米能级态密度
0.4636
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_2240_spg11

分解产物

TaH5 TaH2 Ta2Cl5

计算时间

2022-04-14 12:24:30.950622

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: agm003633765).

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 agm003633765
data_agm003633765
_cell_length_a     3.16143
_cell_length_b     4.89878
_cell_length_c     7.95929
_cell_angle_alpha  89.13705
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.25285
_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 0.29750 0.25234 0.04857 1.00000
  Ta2 Ta 0.79750 0.74766 0.95143 1.00000
  H1 H 0.29753 0.64762 0.08906 1.00000
  H2 H 0.29754 0.97447 0.88378 1.00000
  H3 H 0.79754 0.02553 0.11622 1.00000
  H4 H 0.79753 0.35238 0.91094 1.00000
  Cl1 Cl 0.29756 0.25469 0.33915 1.00000
  Cl2 Cl 0.79756 0.74531 0.66085 1.00000
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