RbTa5S8

Alexandria ALEX

Alex-ID: agm006115656 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

RbTa5S8

Alex-ID

agm006115656

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

270.41

Å³

晶胞参数 a

3.3636

晶胞参数 b

9.4380

晶胞参数 c

9.0506

α 角

106.40

β 角

100.71

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

RbTa5S8

1.00 · 7.1%

5.00 · 35.7%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0388

eV/atom

形成能

-1.4262

eV/atom

校正后总能量

-113.2176

原始总能量

-107.9100

电子结构

间接带隙

0.0000

直接带隙

0.0403

费米能级态密度

6.7071

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C8_3_spg8

分解产物

Ta5S8 Ta3S2 Rb3TaS4

计算时间

2023-08-11 08:47:10.588540

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: agm006115656).

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 agm006115656
data_agm006115656
_cell_length_a     3.36358
_cell_length_b     9.43804
_cell_length_c     9.05063
_cell_angle_alpha  106.39814
_cell_angle_beta   100.70894
_cell_angle_gamma  90.00001
_cell_volume       270.41008
_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 0.49443 0.47141 0.98887 1.00000
  Ta1 Ta 0.28924 0.63425 0.57849 1.00000
  Ta2 Ta 0.71223 0.37699 0.42446 1.00000
  Ta3 Ta 0.31642 0.00290 0.63283 1.00000
  Ta4 Ta 0.67093 0.00030 0.34187 1.00000
  Ta5 Ta 0.01458 0.99703 0.02917 1.00000
  S1 S 0.24849 0.19333 0.49697 1.00000
  S2 S 0.74868 0.81239 0.49737 1.00000
  S3 S 0.15051 0.49865 0.30102 1.00000
  S4 S 0.85241 0.51619 0.70481 1.00000
  S5 S 0.08845 0.82015 0.17689 1.00000
  S6 S 0.91144 0.15135 0.82288 1.00000
  S7 S 0.41853 0.85047 0.83706 1.00000
  S8 S 0.58366 0.17460 0.16732 1.00000

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