Rb8MgS4

Alexandria ALEX

Alex-ID: agm097956717 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Rb8MgS4

Alex-ID

agm097956717

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

546.06

Å³

晶胞参数 a

4.5794

晶胞参数 b

10.3660

晶胞参数 c

12.5159

α 角

69.56

β 角

100.51

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb8MgS4

8.00 · 61.5%

1.00 · 7.7%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.1666

eV/atom

形成能

-0.9977

eV/atom

校正后总能量

-38.8150

原始总能量

-36.1612

电子结构

间接带隙

0.2053

直接带隙

0.7299

费米能级态密度

2.0020

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_837_spg8

分解产物

Rb6MgS4 Rb

计算时间

2025-06-16 20:20:01

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: agm097956717).

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 agm097956717
data_agm097956717
_cell_length_a     4.57937
_cell_length_b     10.36598
_cell_length_c     12.51587
_cell_angle_alpha  69.55955
_cell_angle_beta   100.51215
_cell_angle_gamma  90.00395
_cell_volume       546.06431
_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 0.45741 0.08441 0.29822 1.00000
  Rb2 Rb 0.79470 0.77356 0.97616 1.00000
  Rb3 Rb 0.15765 0.44396 0.69891 1.00000
  Rb4 Rb 0.63255 0.13456 0.64986 1.00000
  Rb5 Rb 0.99808 0.76449 0.37846 1.00000
  Rb6 Rb 0.00366 0.38199 0.38946 1.00000
  Rb7 Rb 0.79693 0.38051 0.97983 1.00000
  Rb8 Rb 0.63849 0.77389 0.66021 1.00000
  Mg1 Mg 0.29863 0.07300 0.98649 1.00000
  S1 S 0.86151 0.01960 0.10921 1.00000
  S2 S 0.24688 0.61401 0.87947 1.00000
  S3 S 0.55661 0.52213 0.49583 1.00000
  S4 S 0.05691 0.03389 0.49789 1.00000

获取直接链接