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RbS3I

Alexandria ALEX

Alex-ID: agm005871925 · 空间群: P2_1/c (#14)

基础信息

化学式
RbS3I
Alex-ID
agm005871925
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
855.54
ų
晶胞参数 a
9.7216
Å
晶胞参数 b
10.6028
Å
晶胞参数 c
16.6408
Å
α 角
29.92
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbS3I
Rb
4.00 · 20.0%
S
12.00 · 60.0%
I
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1143
eV/atom
形成能
-0.8161
eV/atom
校正后总能量
-75.9228
eV
原始总能量
-67.9613
eV

电子结构

间接带隙
0.7229
eV
直接带隙
0.7332
eV
费米能级态密度
-0.3986
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8805_spg14

分解产物

RbS6I RbI

计算时间

2023-07-06 04:17:24.270644

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: agm005871925).

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 agm005871925
data_agm005871925
_cell_length_a     9.72164
_cell_length_b     10.60281
_cell_length_c     16.64077
_cell_angle_alpha  29.91926
_cell_angle_beta   90.00011
_cell_angle_gamma  90.00018
_cell_volume       855.54395
_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 0.98255 0.46300 0.33497 1.00000
  Rb2 Rb 0.01745 0.53700 0.66503 1.00000
  Rb3 Rb 0.48255 0.53700 0.16503 1.00000
  Rb4 Rb 0.51745 0.46300 0.83497 1.00000
  S1 S 0.10269 0.18995 0.26723 1.00000
  S2 S 0.89731 0.81005 0.73277 1.00000
  S3 S 0.60269 0.81005 0.23277 1.00000
  S4 S 0.39731 0.18995 0.76723 1.00000
  S5 S 0.71129 0.78261 0.34588 1.00000
  S6 S 0.28871 0.21739 0.65412 1.00000
  S7 S 0.21129 0.21739 0.15412 1.00000
  S8 S 0.78871 0.78261 0.84588 1.00000
  S9 S 0.17418 0.52345 0.47622 1.00000
  S10 S 0.82582 0.47655 0.52378 1.00000
  S11 S 0.67418 0.47655 0.02378 1.00000
  S12 S 0.32582 0.52345 0.97622 1.00000
  I1 I 0.24900 0.98631 0.52692 1.00000
  I2 I 0.75100 0.01369 0.47308 1.00000
  I3 I 0.74900 0.01369 0.97308 1.00000
  I4 I 0.25100 0.98631 0.02692 1.00000
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