Rb(Ti3S4)4

Alexandria ALEX

Alex-ID: agm017641953 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Rb(Ti3S4)4

Alex-ID

agm017641953

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

536.23

Å³

晶胞参数 a

10.1406

晶胞参数 b

10.1406

晶胞参数 c

9.5527

α 角

61.91

β 角

61.91

γ 角

39.06

组成

元素组成（原子分数）

组成信息

化学式

Rb(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

0.0000

eV/atom

形成能

-1.8634

eV/atom

校正后总能量

-215.7843

原始总能量

-205.1690

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.3977

总磁矩

0.0000

μB

其他信息

原型 ID

AB12C16_3_spg2

分解产物

Rb(Ti3S4)4

计算时间

2024-11-13 18:13:38.536319

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: agm017641953).

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 agm017641953
data_agm017641953
_cell_length_a     10.14059
_cell_length_b     10.14059
_cell_length_c     9.55272
_cell_angle_alpha  61.91013
_cell_angle_beta   61.91013
_cell_angle_gamma  39.06194
_cell_volume       536.22850
_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
  Rb1 Rb 0.62482 0.62482 0.00048 1.00000
  Ti1 Ti 0.88211 0.88211 0.13312 1.00000
  Ti2 Ti 0.38062 0.38062 0.13259 1.00000
  Ti3 Ti 0.69160 0.69160 0.35407 1.00000
  Ti4 Ti 0.19154 0.19154 0.35423 1.00000
  Ti5 Ti 0.80306 0.80306 0.51105 1.00000
  Ti6 Ti 0.30115 0.30115 0.51398 1.00000
  Ti7 Ti 0.61794 0.12120 0.86744 1.00000
  Ti8 Ti 0.12120 0.61794 0.86744 1.00000
  Ti9 Ti 0.80934 0.30790 0.64363 1.00000
  Ti10 Ti 0.30790 0.80934 0.64363 1.00000
  Ti11 Ti 0.69814 0.19549 0.48930 1.00000
  Ti12 Ti 0.19549 0.69814 0.48930 1.00000
  S1 S 0.45849 0.45849 0.66623 1.00000
  S2 S 0.95812 0.95812 0.66737 1.00000
  S3 S 0.04179 0.54163 0.33317 1.00000
  S4 S 0.54163 0.04179 0.33317 1.00000
  S5 S 0.27860 0.27860 0.05019 1.00000
  S6 S 0.78059 0.78059 0.05103 1.00000
  S7 S 0.14984 0.14984 0.64186 1.00000
  S8 S 0.65075 0.65075 0.63817 1.00000
  S9 S 0.44355 0.44355 0.31143 1.00000
  S10 S 0.94637 0.94637 0.30775 1.00000
  S11 S 0.22234 0.72162 0.94930 1.00000
  S12 S 0.72162 0.22234 0.94930 1.00000
  S13 S 0.34931 0.85007 0.35687 1.00000
  S14 S 0.85007 0.34931 0.35687 1.00000
  S15 S 0.05334 0.55368 0.69351 1.00000
  S16 S 0.55368 0.05334 0.69351 1.00000

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