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TaI2

Alexandria ALEX

Alex-ID: agm002088198 · 空间群: C2/m (#12)

基础信息

化学式
TaI2
Alex-ID
agm002088198
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
215.60
ų
晶胞参数 a
3.6938
Å
晶胞参数 b
7.3529
Å
晶胞参数 c
8.4279
Å
α 角
82.14
°
β 角
77.34
°
γ 角
75.71
°

组成

元素组成(原子分数)
组成信息
化学式
TaI2
Ta
2.00 · 33.3%
I
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.3540
eV/atom
形成能
-0.0810
eV/atom
校正后总能量
-30.3916
eV
原始总能量
-30.3916
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
2.3463
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_1528_spg12

分解产物

Ta3I7 Ta

计算时间

2021-11-09 15:29:25.650049

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: agm002088198).

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 agm002088198
data_agm002088198
_cell_length_a     3.69378
_cell_length_b     7.35287
_cell_length_c     8.42788
_cell_angle_alpha  82.14127
_cell_angle_beta   77.33767
_cell_angle_gamma  75.71088
_cell_volume       215.59563
_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 0.78231 0.36654 0.56498 1.00000
  Ta2 Ta 0.21769 0.63346 0.43502 1.00000
  I1 I 0.78621 0.75792 0.17469 1.00000
  I2 I 0.21379 0.24208 0.82531 1.00000
  I3 I 0.55090 0.73481 0.66903 1.00000
  I4 I 0.44910 0.26519 0.33097 1.00000
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