KTlS14

Alexandria ALEX

Alex-ID: agm005756483 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KTlS14

Alex-ID

agm005756483

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

988.19

Å³

晶胞参数 a

16.1423

晶胞参数 b

12.6876

晶胞参数 c

12.6876

α 角

59.86

β 角

38.89

γ 角

38.89

组成

元素组成（原子分数）

组成信息

化学式

KTlS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.0612

eV/atom

形成能

-0.6374

eV/atom

校正后总能量

-142.9032

原始总能量

-124.3264

电子结构

间接带隙

0.0376

直接带隙

0.0376

费米能级态密度

9.4697

总磁矩

0.0197

μB

其他信息

原型 ID

ABC14_120_spg15

分解产物

KS5 TlS11 Tl2S5

计算时间

2023-07-21 06:09:23.086823

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: agm005756483).

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 agm005756483
data_agm005756483
_cell_length_a     16.14234
_cell_length_b     12.68761
_cell_length_c     12.68761
_cell_angle_alpha  59.85806
_cell_angle_beta   38.89018
_cell_angle_gamma  38.89019
_cell_volume       988.18757
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.25000 0.33388 0.16612 1.00000
  Tl2 Tl 0.75000 0.66612 0.83388 1.00000
  S1 S 0.61163 0.40711 0.30256 1.00000
  S2 S 0.38837 0.59289 0.69744 1.00000
  S3 S 0.11163 0.80256 0.90711 1.00000
  S4 S 0.88837 0.19744 0.09289 1.00000
  S5 S 0.14272 0.27688 0.51368 1.00000
  S6 S 0.85728 0.72312 0.48632 1.00000
  S7 S 0.64272 0.01368 0.77688 1.00000
  S8 S 0.35728 0.98632 0.22312 1.00000
  S9 S 0.16013 0.08630 0.60930 1.00000
  S10 S 0.83987 0.91370 0.39070 1.00000
  S11 S 0.66013 0.10930 0.58630 1.00000
  S12 S 0.33987 0.89070 0.41370 1.00000
  S13 S 0.76054 0.61597 0.31829 1.00000
  S14 S 0.53671 0.44034 0.76116 1.00000
  S15 S 0.26054 0.81829 0.11597 1.00000
  S16 S 0.03671 0.26116 0.94034 1.00000
  S17 S 0.23946 0.38403 0.68171 1.00000
  S18 S 0.46329 0.55966 0.23884 1.00000
  S19 S 0.73946 0.18171 0.88403 1.00000
  S20 S 0.96329 0.73884 0.05966 1.00000
  S21 S 0.34994 0.93071 0.95320 1.00000
  S22 S 0.12151 0.20188 0.04299 1.00000
  S23 S 0.84994 0.45320 0.43071 1.00000
  S24 S 0.62150 0.54299 0.70188 1.00000
  S25 S 0.65006 0.06929 0.04680 1.00000
  S26 S 0.87850 0.79812 0.95701 1.00000
  S27 S 0.15006 0.54680 0.56929 1.00000
  S28 S 0.37849 0.45701 0.29812 1.00000

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