K(Ti3S4)4

Alexandria ALEX

Alex-ID: agm017285894 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

K(Ti3S4)4

Alex-ID

agm017285894

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

533.82

Å³

晶胞参数 a

6.7916

晶胞参数 b

9.5233

晶胞参数 c

10.1155

α 角

118.09

β 角

109.61

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K(Ti3S4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-1.8619

eV/atom

校正后总能量

-215.8765

原始总能量

-205.2612

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.9410

总磁矩

0.0000

μB

其他信息

原型 ID

AB12C16_3_spg2

分解产物

K(Ti3S4)4

计算时间

2024-12-20 15:07:43

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: agm017285894).

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 agm017285894
data_agm017285894
_cell_length_a     6.79155
_cell_length_b     9.52331
_cell_length_c     10.11550
_cell_angle_alpha  118.08646
_cell_angle_beta   109.60605
_cell_angle_gamma  90.00224
_cell_volume       533.82115
_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 0.37518 0.74943 0.75039 1.00000
  Ti1 Ti 0.11834 0.10364 0.23668 1.00000
  Ti2 Ti 0.61916 0.10599 0.23834 1.00000
  Ti3 Ti 0.30871 0.26236 0.61730 1.00000
  Ti4 Ti 0.80858 0.26276 0.61701 1.00000
  Ti5 Ti 0.19700 0.88266 0.39423 1.00000
  Ti6 Ti 0.69823 0.88352 0.39663 1.00000
  Ti7 Ti 0.38201 0.39359 0.26104 1.00000
  Ti8 Ti 0.87903 0.39360 0.26105 1.00000
  Ti9 Ti 0.19030 0.23887 0.88258 1.00000
  Ti10 Ti 0.69217 0.23887 0.88259 1.00000
  Ti11 Ti 0.30184 0.61718 0.10618 1.00000
  Ti12 Ti 0.80453 0.61718 0.10618 1.00000
  S1 S 0.54149 0.41673 0.08295 1.00000
  S2 S 0.04186 0.41638 0.08371 1.00000
  S3 S 0.95828 0.08349 0.41664 1.00000
  S4 S 0.45834 0.08348 0.41664 1.00000
  S5 S 0.72154 0.39316 0.44319 1.00000
  S6 S 0.22041 0.39037 0.44094 1.00000
  S7 S 0.85007 0.05766 0.69997 1.00000
  S8 S 0.34973 0.05836 0.69930 1.00000
  S9 S 0.55507 0.80080 0.11015 1.00000
  S10 S 0.05350 0.79981 0.10703 1.00000
  S11 S 0.77772 0.10594 0.05553 1.00000
  S12 S 0.27790 0.10594 0.05552 1.00000
  S13 S 0.65041 0.44438 0.80040 1.00000
  S14 S 0.14984 0.44440 0.80040 1.00000
  S15 S 0.94684 0.69970 0.39372 1.00000
  S16 S 0.44690 0.69971 0.39372 1.00000

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