Rb(Tb2S3)2

Alexandria ALEX

Alex-ID: agm003661933 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式

Rb(Tb2S3)2

Alex-ID

agm003661933

元素数

位点数

空间群

I-42m (#121)

晶系

tetragonal

体积

282.30

Å³

晶胞参数 a

7.2358

晶胞参数 b

7.2358

晶胞参数 c

7.2358

α 角

97.44

β 角

115.80

γ 角

115.80

组成

元素组成（原子分数）

组成信息

化学式

Rb(Tb2S3)2

1.00 · 9.1%

4.00 · 36.4%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.3706

eV/atom

形成能

-1.9983

eV/atom

校正后总能量

-66.2430

原始总能量

-62.2623

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.9456

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_186_spg121

分解产物

Rb3Tb7S12 Tb5S6

计算时间

2022-04-08 13:29:36.705167

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: agm003661933).

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 agm003661933
data_agm003661933
_cell_length_a     7.23576
_cell_length_b     7.23576
_cell_length_c     7.23576
_cell_angle_alpha  97.43978
_cell_angle_beta   115.80171
_cell_angle_gamma  115.80171
_cell_volume       282.29688
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.20072 0.58445 1.00000
  Tb2 Tb 0.61626 0.41555 0.41555 1.00000
  Tb3 Tb 0.00000 0.58445 0.20072 1.00000
  Tb4 Tb 0.38374 0.79928 0.79928 1.00000
  S1 S 1.00000 0.83040 0.53275 1.00000
  S2 S 1.00000 0.53275 0.83040 1.00000
  S3 S 0.70234 0.16960 0.16960 1.00000
  S4 S 0.50000 0.00000 0.50000 1.00000
  S5 S 0.29766 0.46725 0.46725 1.00000
  S6 S 0.50000 0.50000 0.00000 1.00000

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