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Cs2Tb2TiS6

Alexandria ALEX

Alex-ID: agm004580448 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cs2Tb2TiS6
Alex-ID
agm004580448
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
324.55
ų
晶胞参数 a
6.7399
Å
晶胞参数 b
6.7399
Å
晶胞参数 c
8.5455
Å
α 角
98.03
°
β 角
98.03
°
γ 角
119.52
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2Tb2TiS6
Cs
2.00 · 18.2%
Tb
2.00 · 18.2%
Ti
1.00 · 9.1%
S
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0477
eV/atom
形成能
-2.0359
eV/atom
校正后总能量
-66.0316
eV
原始总能量
-62.0509
eV

电子结构

间接带隙
1.2807
eV
直接带隙
1.3156
eV
费米能级态密度
-0.0007
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Cs2TiS3 Cs4Ti3S14 Cs(TiS2)4 CsTb3S5

计算时间

2022-06-25 02:28:58.212503

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: agm004580448).

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 agm004580448
data_agm004580448
_cell_length_a     6.73992
_cell_length_b     6.73992
_cell_length_c     8.54549
_cell_angle_alpha  98.03190
_cell_angle_beta   98.03190
_cell_angle_gamma  119.51712
_cell_volume       324.54798
_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 0.82925 0.17075 0.00000 1.00000
  Cs2 Cs 0.17075 0.82925 0.00000 1.00000
  Tb1 Tb 0.33300 0.66700 0.50000 1.00000
  Tb2 Tb 0.66700 0.33300 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75768 0.75768 0.67235 1.00000
  S2 S 0.06199 0.36595 0.67438 1.00000
  S3 S 0.24232 0.24232 0.32765 1.00000
  S4 S 0.36595 0.06199 0.67438 1.00000
  S5 S 0.93801 0.63405 0.32562 1.00000
  S6 S 0.63405 0.93801 0.32562 1.00000
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