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Ta(HI3)2

Alexandria ALEX

Alex-ID: agm005759339 · 空间群: C2/c (#15)

基础信息

化学式
Ta(HI3)2
Alex-ID
agm005759339
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
757.15
ų
晶胞参数 a
6.5276
Å
晶胞参数 b
11.5859
Å
晶胞参数 c
11.5859
Å
α 角
72.66
°
β 角
69.98
°
γ 角
69.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ta(HI3)2
Ta
2.00 · 11.1%
H
4.00 · 22.2%
I
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1279
eV/atom
形成能
-0.1861
eV/atom
校正后总能量
-58.6147
eV
原始总能量
-58.6147
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.4441
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2468_spg15

分解产物

H6I I TaI5

计算时间

2023-07-07 08:18:01.957143

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: agm005759339).

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 agm005759339
data_agm005759339
_cell_length_a     6.52763
_cell_length_b     11.58586
_cell_length_c     11.58586
_cell_angle_alpha  72.66137
_cell_angle_beta   69.98317
_cell_angle_gamma  69.98316
_cell_volume       757.14863
_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 0.99988 0.00012 1.00000
  Ta2 Ta 0.75000 0.00012 0.99988 1.00000
  H1 H 0.43243 0.38709 0.35084 1.00000
  H2 H 0.06757 0.64916 0.61291 1.00000
  H3 H 0.56757 0.61291 0.64916 1.00000
  H4 H 0.93243 0.35084 0.38709 1.00000
  I1 I 0.74997 0.26687 0.47195 1.00000
  I2 I 0.75003 0.52805 0.73313 1.00000
  I3 I 0.25003 0.73313 0.52805 1.00000
  I4 I 0.24997 0.47195 0.26687 1.00000
  I5 I 0.06892 0.10864 0.77946 1.00000
  I6 I 0.43108 0.22054 0.89136 1.00000
  I7 I 0.93108 0.89136 0.22054 1.00000
  I8 I 0.56892 0.77946 0.10864 1.00000
  I9 I 0.83767 0.20266 0.06521 1.00000
  I10 I 0.66233 0.93479 0.79734 1.00000
  I11 I 0.16233 0.79734 0.93479 1.00000
  I12 I 0.33767 0.06521 0.20266 1.00000
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