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Cs2TiSe

Alexandria ALEX

Alex-ID: agm005496579 · 空间群: I-42d (#122)

基础信息

化学式
Cs2TiSe
Alex-ID
agm005496579
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
478.08
ų
晶胞参数 a
10.1168
Å
晶胞参数 b
10.1168
Å
晶胞参数 c
10.1168
Å
α 角
93.46
°
β 角
93.46
°
γ 角
151.56
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2TiSe
Cs
4.00 · 50.0%
Ti
2.00 · 25.0%
Se
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.6662
eV/atom
形成能
-0.1399
eV/atom
校正后总能量
-27.3159
eV
原始总能量
-27.3159
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
12.6227
总磁矩
5.8466
μB

其他信息

原型 ID

ABC2_317_spg122

分解产物

Cs2Se Ti

计算时间

2023-03-19 04:56:52.671280

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: agm005496579).

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 agm005496579
data_agm005496579
_cell_length_a     10.11682
_cell_length_b     10.11682
_cell_length_c     10.11682
_cell_angle_alpha  93.46053
_cell_angle_beta   93.46053
_cell_angle_gamma  151.55542
_cell_volume       478.08104
_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 0.05484 0.37500 0.17984 1.00000
  Cs2 Cs 0.19516 0.87500 0.82016 1.00000
  Cs3 Cs 0.12500 0.94516 0.32016 1.00000
  Cs4 Cs 0.62500 0.80484 0.67984 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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