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TiTe6

Alexandria ALEX

Alex-ID: agm089568331 · 空间群: P1 (#1)

基础信息

化学式
TiTe6
Alex-ID
agm089568331
元素数
2
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
502.05
ų
晶胞参数 a
8.0961
Å
晶胞参数 b
6.9373
Å
晶胞参数 c
9.9385
Å
α 角
66.98
°
β 角
79.32
°
γ 角
80.36
°

组成

元素组成(原子分数)
组成信息
化学式
TiTe6
Ti
2.00 · 14.3%
Te
12.00 · 85.7%

能量与稳定性

凸包上方能量
0.1269
eV/atom
形成能
-0.1878
eV/atom
校正后总能量
-56.1197
eV
原始总能量
-56.1197
eV

电子结构

间接带隙
0.2567
eV
直接带隙
0.3819
eV
费米能级态密度
0.0064
总磁矩
0.0000
μB

其他信息

原型 ID

AB6_518_spg12

分解产物

TiTe5 Te

计算时间

2025-03-29 00:14:22.933401

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: agm089568331).

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 agm089568331
data_agm089568331
_cell_length_a     8.09609
_cell_length_b     6.93730
_cell_length_c     9.93847
_cell_angle_alpha  66.98183
_cell_angle_beta   79.31748
_cell_angle_gamma  80.35501
_cell_volume       502.05123
_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
  Ti1 Ti 0.08614 0.85935 0.78807 1.00000
  Ti2 Ti 0.40967 0.53021 0.41723 1.00000
  Te1 Te 0.34329 0.63907 0.95016 1.00000
  Te2 Te 0.65373 0.45570 0.18733 1.00000
  Te3 Te 0.56285 0.85321 0.46713 1.00000
  Te4 Te 0.32544 0.12604 0.60454 1.00000
  Te5 Te 0.75747 0.03433 0.78039 1.00000
  Te6 Te 0.37746 0.94453 0.23987 1.00000
  Te7 Te 0.74795 0.39362 0.45706 1.00000
  Te8 Te 0.10239 0.72257 0.54663 1.00000
  Te9 Te 0.91876 0.50781 0.82384 1.00000
  Te10 Te 0.19193 0.47896 0.24357 1.00000
  Te11 Te 0.88135 0.82323 0.06282 1.00000
  Te12 Te 0.14156 0.13136 0.93136 1.00000
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