CsKTiS3

Alexandria ALEX

Alex-ID: agm065083240 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsKTiS3

Alex-ID

agm065083240

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

355.18

Å³

晶胞参数 a

6.6174

晶胞参数 b

10.0731

晶胞参数 c

7.4063

α 角

104.08

β 角

91.45

γ 角

130.08

组成

元素组成（原子分数）

组成信息

化学式

CsKTiS3

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7125

eV/atom

校正后总能量

-65.0217

原始总能量

-61.0410

电子结构

间接带隙

1.2922

直接带隙

1.2992

费米能级态密度

-0.0014

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_54_spg15

分解产物

CsKTiS3

计算时间

2024-10-26 09:17:41.757985

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: agm065083240).

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

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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 agm065083240
data_agm065083240
_cell_length_a     6.61744
_cell_length_b     10.07306
_cell_length_c     7.40630
_cell_angle_alpha  104.07798
_cell_angle_beta   91.45344
_cell_angle_gamma  130.08489
_cell_volume       355.18430
_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 0.25240 0.50783 0.82595 1.00000
  Cs2 Cs 0.74760 0.49217 0.17405 1.00000
  K1 K 0.57921 0.81793 0.49333 1.00000
  K2 K 0.42079 0.18207 0.50667 1.00000
  Ti1 Ti 0.16149 0.91216 0.92590 1.00000
  Ti2 Ti 0.83851 0.08784 0.07410 1.00000
  S1 S 0.59232 0.09313 0.83493 1.00000
  S2 S 0.89723 0.89578 0.15626 1.00000
  S3 S 0.87742 0.63351 0.70000 1.00000
  S4 S 0.40768 0.90687 0.16507 1.00000
  S5 S 0.10277 0.10422 0.84374 1.00000
  S6 S 0.12258 0.36649 0.30000 1.00000

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