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Rb8CaS4

Alexandria ALEX

Alex-ID: agm097900449 · 空间群: Cm (#8)

基础信息

化学式
Rb8CaS4
Alex-ID
agm097900449
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
635.98
ų
晶胞参数 a
4.6085
Å
晶胞参数 b
13.2236
Å
晶胞参数 c
12.1485
Å
α 角
61.55
°
β 角
79.09
°
γ 角
79.85
°

组成

元素组成(原子分数)
组成信息
化学式
Rb8CaS4
Rb
8.00 · 61.5%
Ca
1.00 · 7.7%
S
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1688
eV/atom
形成能
-1.0620
eV/atom
校正后总能量
-40.0579
eV
原始总能量
-37.4041
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3426
eV
费米能级态密度
3.4545
总磁矩
-0.1594
μB

其他信息

原型 ID

AB4C8_807_spg44

分解产物

Rb6CaS4 Rb

计算时间

2025-06-19 09:51:30

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: agm097900449).

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 agm097900449
data_agm097900449
_cell_length_a     4.60853
_cell_length_b     13.22359
_cell_length_c     12.14847
_cell_angle_alpha  61.55016
_cell_angle_beta   79.09012
_cell_angle_gamma  79.84591
_cell_volume       635.98161
_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 0.40603 0.05736 0.35669 1.00000
  Rb2 Rb 0.78078 0.75658 0.91132 1.00000
  Rb3 Rb 0.09424 0.42845 0.62265 1.00000
  Rb4 Rb 0.25609 0.03686 0.67642 1.00000
  Rb5 Rb 0.03778 0.80283 0.35366 1.00000
  Rb6 Rb 0.21068 0.55130 0.26424 1.00000
  Rb7 Rb 0.90613 0.38768 0.03301 1.00000
  Rb8 Rb 0.43003 0.70579 0.66528 1.00000
  Ca1 Ca 0.56558 0.09508 0.99913 1.00000
  S1 S 0.00741 0.09282 0.11790 1.00000
  S2 S 0.33966 0.57004 0.98214 1.00000
  S3 S 0.59730 0.60110 0.44070 1.00000
  S4 S 0.86828 0.91411 0.57686 1.00000
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