K2Ti9CrS16

Alexandria ALEX

Alex-ID: agm020543734 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

K2Ti9CrS16

Alex-ID

agm020543734

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

526.79

Å³

晶胞参数 a

8.8890

晶胞参数 b

3.4564

晶胞参数 c

17.6581

α 角

90.00

β 角

103.84

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2Ti9CrS16

2.00 · 7.1%

9.00 · 32.1%

1.00 · 3.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0139

eV/atom

形成能

-1.7503

eV/atom

校正后总能量

-197.9290

原始总能量

-187.3136

电子结构

间接带隙

0.0000

直接带隙

0.0055

费米能级态密度

17.8223

总磁矩

3.5906

μB

其他信息

原型 ID

AB2C9D16_1_spg10

分解产物

KTi(CrS2)4 K(Ti3S4)4 K3(TiS2)5 K(TiS2)4

计算时间

2024-12-30 04:02:52

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: agm020543734).

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 agm020543734
data_agm020543734
_cell_length_a     8.88901
_cell_length_b     3.45645
_cell_length_c     17.65814
_cell_angle_alpha  90.00000
_cell_angle_beta   103.83638
_cell_angle_gamma  90.00000
_cell_volume       526.79291
_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 0.00000 0.50000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.64366 0.50000 0.79122 1.00000
  Ti2 Ti 0.13896 0.00000 0.29485 1.00000
  Ti3 Ti 0.86104 0.00000 0.70515 1.00000
  Ti4 Ti 0.35634 0.50000 0.20878 1.00000
  Ti5 Ti 0.33248 0.50000 0.83746 1.00000
  Ti6 Ti 0.82910 0.00000 0.33780 1.00000
  Ti7 Ti 0.17090 0.00000 0.66220 1.00000
  Ti8 Ti 0.66752 0.50000 0.16254 1.00000
  Ti9 Ti 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25679 0.50000 0.58545 1.00000
  S2 S 0.76071 0.00000 0.08753 1.00000
  S3 S 0.23929 0.00000 0.91247 1.00000
  S4 S 0.74321 0.50000 0.41455 1.00000
  S5 S 0.07502 0.50000 0.74289 1.00000
  S6 S 0.57101 0.00000 0.24337 1.00000
  S7 S 0.42899 0.00000 0.75663 1.00000
  S8 S 0.92498 0.50000 0.25711 1.00000
  S9 S 0.66898 0.50000 0.65970 1.00000
  S10 S 0.16474 0.00000 0.16301 1.00000
  S11 S 0.83526 0.00000 0.83699 1.00000
  S12 S 0.33102 0.50000 0.34030 1.00000
  S13 S 0.58988 0.50000 0.92343 1.00000
  S14 S 0.08365 0.00000 0.42697 1.00000
  S15 S 0.91635 0.00000 0.57303 1.00000
  S16 S 0.41012 0.50000 0.07657 1.00000

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