导航

HEAS Data Platform · 材料科学计算数据库

CsRb3SnS3

Alexandria ALEX

Alex-ID: agm079643191 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式
CsRb3SnS3
Alex-ID
agm079643191
元素数
4
位点数
32
空间群
P2_13 (#198)
晶系
cubic
体积
1,299.46
ų
晶胞参数 a
10.9071
Å
晶胞参数 b
10.9098
Å
晶胞参数 c
10.9204
Å
α 角
89.99
°
β 角
90.01
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsRb3SnS3
Cs
4.00 · 12.5%
Rb
12.00 · 37.5%
Sn
4.00 · 12.5%
S
12.00 · 37.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2282
eV/atom
校正后总能量
-119.8800
eV
原始总能量
-111.9184
eV

电子结构

间接带隙
2.1433
eV
直接带隙
2.1564
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D3_108_spg212

分解产物

CsRb3SnS3

计算时间

2025-02-03 07:30:41

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: agm079643191).

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 agm079643191
data_agm079643191
_cell_length_a     10.90714
_cell_length_b     10.90977
_cell_length_c     10.92035
_cell_angle_alpha  89.98934
_cell_angle_beta   90.01107
_cell_angle_gamma  89.99891
_cell_volume       1299.46046
_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
  Cs1 Cs 0.59315 0.59316 0.40680 1.00000
  Cs2 Cs 0.09209 0.40766 0.09220 1.00000
  Cs3 Cs 0.90675 0.09370 0.59364 1.00000
  Cs4 Cs 0.40673 0.90646 0.90664 1.00000
  Rb1 Rb 0.49165 0.33168 0.19349 1.00000
  Rb2 Rb 0.99265 0.66848 0.30734 1.00000
  Rb3 Rb 0.00797 0.83197 0.80675 1.00000
  Rb4 Rb 0.50768 0.16809 0.69335 1.00000
  Rb5 Rb 0.33179 0.80736 0.50709 1.00000
  Rb6 Rb 0.66835 0.69248 0.00733 1.00000
  Rb7 Rb 0.83139 0.19171 0.99343 1.00000
  Rb8 Rb 0.16843 0.30684 0.49206 1.00000
  Rb9 Rb 0.80765 0.49267 0.66763 1.00000
  Rb10 Rb 0.69295 0.99218 0.33255 1.00000
  Rb11 Rb 0.19313 0.00822 0.16763 1.00000
  Rb12 Rb 0.30809 0.50711 0.83215 1.00000
  Sn1 Sn 0.15112 0.15178 0.84854 1.00000
  Sn2 Sn 0.65129 0.84850 0.65139 1.00000
  Sn3 Sn 0.34850 0.65160 0.15120 1.00000
  Sn4 Sn 0.84842 0.34862 0.34857 1.00000
  S1 S 0.05059 0.34716 0.76996 1.00000
  S2 S 0.55022 0.65316 0.72928 1.00000
  S3 S 0.45031 0.84653 0.22925 1.00000
  S4 S 0.95033 0.15355 0.27114 1.00000
  S5 S 0.34624 0.22893 0.95066 1.00000
  S6 S 0.65349 0.27055 0.45047 1.00000
  S7 S 0.84645 0.77108 0.54955 1.00000
  S8 S 0.15316 0.72977 0.05009 1.00000
  S9 S 0.22939 0.04975 0.65398 1.00000
  S10 S 0.27066 0.54979 0.34601 1.00000
  S11 S 0.76998 0.44958 0.15353 1.00000
  S12 S 0.72936 0.94991 0.84632 1.00000
获取直接链接