导航

HEAS Data Platform · 材料科学计算数据库

Ti3TeI7

Alexandria ALEX

Alex-ID: agm002190816 · 空间群: P3m1 (#156)

基础信息

化学式
Ti3TeI7
Alex-ID
agm002190816
元素数
3
位点数
11
空间群
P3m1 (#156)
晶系
trigonal
体积
403.05
ų
晶胞参数 a
7.4089
Å
晶胞参数 b
7.9257
Å
晶胞参数 c
7.9257
Å
α 角
120.00
°
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
Ti3TeI7
I
7.00 · 63.6%
Te
1.00 · 9.1%
Ti
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0108
eV/atom
形成能
-0.7659
eV/atom
校正后总能量
-46.1024
eV
原始总能量
-46.1024
eV

电子结构

间接带隙
0.5060
eV
直接带隙
0.5103
eV
费米能级态密度
0.0000
总磁矩
3.0000
μB

其他信息

原型 ID

AB3C7_0_spg156

分解产物

TiTe2 Ti3Te4 TiI3

计算时间

2018-06-18 15:11:56

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: agm002190816).

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 agm002190816
data_agm002190816
_cell_length_a     7.40888
_cell_length_b     7.92565
_cell_length_c     7.92565
_cell_angle_alpha  119.99876
_cell_angle_beta   89.99951
_cell_angle_gamma  90.00049
_cell_volume       403.04982
_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
  I1 I 0.26661 0.32788 0.16396 1.00000
  I2 I 0.70590 0.49803 0.50197 1.00000
  I3 I 0.26661 0.83604 0.67212 1.00000
  I4 I 0.70590 0.00397 0.50197 1.00000
  I5 I 0.29250 0.33332 0.66668 1.00000
  I6 I 0.26660 0.83605 0.16395 1.00000
  I7 I 0.70590 0.49803 0.99603 1.00000
  Te1 Te 0.75216 0.00001 0.99999 1.00000
  Ti1 Ti 0.50274 0.70529 0.85264 1.00000
  Ti2 Ti 0.50274 0.14736 0.29471 1.00000
  Ti3 Ti 0.50275 0.14736 0.85264 1.00000
获取直接链接