Cs5Ti6Se8Cl7
Alexandria ALEXAlex-ID: agm018626537 · 空间群: R-3c (#167)
基础信息
化学式
Cs5Ti6Se8Cl7
Alex-ID
agm018626537
元素数
4
位点数
52
空间群
R-3c (#167)
晶系
trigonal
体积
1,778.62
ų
晶胞参数 a
10.3140
Å
晶胞参数 b
10.3140
Å
晶胞参数 c
20.1655
Å
α 角
75.39
°
β 角
104.61
°
γ 角
119.92
°
组成
元素组成（原子分数）
组成信息
化学式
Cs5Ti6Se8Cl7
Cs
10.00 · 19.2%
Ti
12.00 · 23.1%
Se
16.00 · 30.8%
Cl
14.00 · 26.9%
能量与稳定性
凸包上方能量
0.0550
eV/atom
形成能
-1.6518
eV/atom
校正后总能量
-262.6025
eV
原始总能量
-262.6024
eV
电子结构
间接带隙
0.1642
eV
直接带隙
0.1642
eV
费米能级态密度
17.4628
总磁矩
8.0248
μB
其他信息
原型 ID
A5B6C7D8_0_spg161
分解产物
Cs(TiSe2)4 Cs2TiCl6 Ti3Se4 CsCl
计算时间
2024-12-08 09:22:00
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: agm018626537).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm018626537
data_agm018626537
_cell_length_a 10.31404
_cell_length_b 10.31404
_cell_length_c 20.16551
_cell_angle_alpha 75.38689
_cell_angle_beta 104.61311
_cell_angle_gamma 119.91732
_cell_volume 1778.62320
_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 0.25139 0.56413 0.75001 1.00000
Cs2 Cs 0.56413 0.25139 0.74999 1.00000
Cs3 Cs 0.93586 0.93586 0.75000 1.00000
Cs4 Cs 0.06414 0.06414 0.25000 1.00000
Cs5 Cs 0.74861 0.43587 0.24999 1.00000
Cs6 Cs 0.43587 0.74861 0.25001 1.00000
Cs7 Cs 0.66015 0.83976 0.97964 1.00000
Cs8 Cs 0.16024 0.33985 0.47964 1.00000
Cs9 Cs 0.33985 0.16024 0.02036 1.00000
Cs10 Cs 0.83976 0.66015 0.52036 1.00000
Ti1 Ti 0.16912 0.68805 0.92754 1.00000
Ti2 Ti 0.94561 0.33104 0.92704 1.00000
Ti3 Ti 0.81336 0.55382 0.92753 1.00000
Ti4 Ti 0.44618 0.18664 0.42753 1.00000
Ti5 Ti 0.66896 0.05439 0.42704 1.00000
Ti6 Ti 0.31195 0.83088 0.42754 1.00000
Ti7 Ti 0.83088 0.31195 0.07246 1.00000
Ti8 Ti 0.05439 0.66896 0.07296 1.00000
Ti9 Ti 0.18664 0.44618 0.07247 1.00000
Ti10 Ti 0.55382 0.81336 0.57247 1.00000
Ti11 Ti 0.33104 0.94561 0.57296 1.00000
Ti12 Ti 0.68805 0.16912 0.57246 1.00000
Se1 Se 0.31524 0.73513 0.05044 1.00000
Se2 Se 0.97085 0.18499 0.04980 1.00000
Se3 Se 0.76525 0.52949 0.05065 1.00000
Se4 Se 0.47051 0.23475 0.55065 1.00000
Se5 Se 0.81501 0.02915 0.54980 1.00000
Se6 Se 0.26487 0.68476 0.55044 1.00000
Se7 Se 0.68476 0.26487 0.94956 1.00000
Se8 Se 0.02915 0.81501 0.95020 1.00000
Se9 Se 0.23475 0.47051 0.94935 1.00000
Se10 Se 0.52949 0.76525 0.44935 1.00000
Se11 Se 0.18499 0.97085 0.45020 1.00000
Se12 Se 0.73513 0.31524 0.44956 1.00000
Se13 Se 0.94686 0.55476 0.83672 1.00000
Se14 Se 0.44524 0.05314 0.33672 1.00000
Se15 Se 0.05314 0.44524 0.16328 1.00000
Se16 Se 0.55476 0.94686 0.66328 1.00000
Cl1 Cl 0.34494 0.86899 0.85721 1.00000
Cl2 Cl 0.87865 0.15511 0.85615 1.00000
Cl3 Cl 0.63285 0.61920 0.85677 1.00000
Cl4 Cl 0.38080 0.36715 0.35677 1.00000
Cl5 Cl 0.84489 0.12135 0.35615 1.00000
Cl6 Cl 0.13101 0.65506 0.35721 1.00000
Cl7 Cl 0.65506 0.13101 0.14279 1.00000
Cl8 Cl 0.12135 0.84489 0.14385 1.00000
Cl9 Cl 0.36715 0.38080 0.14323 1.00000
Cl10 Cl 0.61920 0.63285 0.64323 1.00000
Cl11 Cl 0.15511 0.87865 0.64385 1.00000
Cl12 Cl 0.86899 0.34494 0.64279 1.00000
Cl13 Cl 0.24926 0.24926 0.75000 1.00000
Cl14 Cl 0.75074 0.75074 0.25000 1.00000
