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RbTbSnS4

Alexandria ALEX

Alex-ID: agm005052425 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
RbTbSnS4
Alex-ID
agm005052425
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
418.13
ų
晶胞参数 a
6.8052
Å
晶胞参数 b
6.9891
Å
晶胞参数 c
9.2519
Å
α 角
90.00
°
β 角
108.15
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbTbSnS4
Rb
2.00 · 14.3%
Tb
2.00 · 14.3%
Sn
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0372
eV/atom
形成能
-1.5819
eV/atom
校正后总能量
-74.3718
eV
原始总能量
-69.0641
eV

电子结构

间接带隙
1.9961
eV
直接带隙
1.9991
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_696_spg11

分解产物

RbSnS3 Rb2SnS3 Rb(SnS2)4 Rb2Tb4Sn2S11

计算时间

2022-07-16 15:46:11.307792

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: agm005052425).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005052425
data_agm005052425
_cell_length_a     6.80518
_cell_length_b     6.98914
_cell_length_c     9.25186
_cell_angle_alpha  90.00000
_cell_angle_beta   108.15482
_cell_angle_gamma  90.00000
_cell_volume       418.13395
_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 0.73728 0.75000 0.94390 1.00000
  Rb2 Rb 0.26272 0.25000 0.05610 1.00000
  Tb1 Tb 0.78989 0.75000 0.45158 1.00000
  Tb2 Tb 0.21011 0.25000 0.54842 1.00000
  Sn1 Sn 0.24460 0.75000 0.33913 1.00000
  Sn2 Sn 0.75540 0.25000 0.66087 1.00000
  S1 S 0.00752 0.50645 0.69536 1.00000
  S2 S 0.99248 0.00645 0.30464 1.00000
  S3 S 0.99248 0.49355 0.30464 1.00000
  S4 S 0.00752 0.99355 0.69536 1.00000
  S5 S 0.45478 0.75000 0.17719 1.00000
  S6 S 0.54522 0.25000 0.82281 1.00000
  S7 S 0.48296 0.75000 0.58921 1.00000
  S8 S 0.51704 0.25000 0.41079 1.00000
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