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CsTi5Te8

Alexandria ALEX

Alex-ID: agm006114579 · 空间群: C2/m (#12)

基础信息

化学式
CsTi5Te8
Alex-ID
agm006114579
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
386.83
ų
晶胞参数 a
3.8977
Å
晶胞参数 b
9.9147
Å
晶胞参数 c
10.5301
Å
α 角
104.43
°
β 角
100.67
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsTi5Te8
Cs
1.00 · 7.1%
Ti
5.00 · 35.7%
Te
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-0.7796
eV/atom
校正后总能量
-76.3791
eV
原始总能量
-76.3791
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
10.7730
总磁矩
-0.0778
μB

其他信息

原型 ID

AB5C8_116_spg12

分解产物

Cs5(TiTe3)2 Cs(Ti3Te4)4 Cs(TiTe2)4

计算时间

2023-08-11 08:55:05.636150

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: agm006114579).

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 agm006114579
data_agm006114579
_cell_length_a     3.89771
_cell_length_b     9.91466
_cell_length_c     10.53012
_cell_angle_alpha  104.42921
_cell_angle_beta   100.66547
_cell_angle_gamma  90.00000
_cell_volume       386.83169
_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
  Cs1 Cs 0.50005 0.49996 0.00009 1.00000
  Ti1 Ti 0.29225 0.65732 0.58450 1.00000
  Ti2 Ti 0.70782 0.34270 0.41564 1.00000
  Ti3 Ti 0.34537 0.99014 0.69074 1.00000
  Ti4 Ti 0.65458 0.00982 0.30916 1.00000
  Ti5 Ti 0.99996 0.00004 0.99993 1.00000
  Te1 Te 0.24516 0.16258 0.49032 1.00000
  Te2 Te 0.75482 0.83736 0.50964 1.00000
  Te3 Te 0.16300 0.49944 0.32601 1.00000
  Te4 Te 0.83706 0.50054 0.67412 1.00000
  Te5 Te 0.08902 0.82770 0.17805 1.00000
  Te6 Te 0.91090 0.17233 0.82179 1.00000
  Te7 Te 0.42803 0.81833 0.85606 1.00000
  Te8 Te 0.57198 0.18174 0.14395 1.00000
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