导航

HEAS Data Platform · 材料科学计算数据库

TaHI2

Alexandria ALEX

Alex-ID: agm002078286 · 空间群: Cm (#8)

基础信息

化学式
TaHI2
Alex-ID
agm002078286
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
272.35
ų
晶胞参数 a
5.5848
Å
晶胞参数 b
7.7401
Å
晶胞参数 c
7.9302
Å
α 角
60.73
°
β 角
69.40
°
γ 角
68.87
°

组成

元素组成(原子分数)
组成信息
化学式
TaHI2
Ta
2.00 · 25.0%
H
2.00 · 25.0%
I
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1408
eV/atom
形成能
-0.2177
eV/atom
校正后总能量
-38.1265
eV
原始总能量
-38.1265
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0260
eV
费米能级态密度
3.3239
总磁矩
0.3727
μB

其他信息

原型 ID

ABC2_5411_spg8

分解产物

TaH2 Ta3I7 H9I

计算时间

2021-11-09 07:19:44.870319

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: agm002078286).

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 agm002078286
data_agm002078286
_cell_length_a     5.58476
_cell_length_b     7.74014
_cell_length_c     7.93020
_cell_angle_alpha  60.73224
_cell_angle_beta   69.39652
_cell_angle_gamma  68.86824
_cell_volume       272.35191
_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 0.04745 0.58779 0.20726 1.00000
  Ta2 Ta 0.50594 0.58773 0.20732 1.00000
  H1 H 0.37233 0.58178 0.02197 1.00000
  H2 H 0.16377 0.71779 0.30332 1.00000
  I1 I 0.32636 0.23072 0.46478 1.00000
  I2 I 0.60622 0.61760 0.51871 1.00000
  I3 I 0.97229 0.37925 0.02433 1.00000
  I4 I 0.72702 0.93684 0.95758 1.00000
获取直接链接