Rb3Cd2S3

Alexandria ALEX

Alex-ID: agm009681306 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Rb3Cd2S3

Alex-ID

agm009681306

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

591.47

Å³

晶胞参数 a

4.6915

晶胞参数 b

6.2985

晶胞参数 c

21.5955

α 角

90.05

β 角

89.99

γ 角

67.95

组成

元素组成（原子分数）

组成信息

化学式

Rb3Cd2S3

6.00 · 37.5%

4.00 · 25.0%

6.00 · 37.5%

能量与稳定性

凸包上方能量

0.2039

eV/atom

形成能

-0.9544

eV/atom

校正后总能量

-49.5354

原始总能量

-45.5546

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

3.7193

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C3_10_spg63

分解产物

Rb2CdS2 Cd

计算时间

2024-04-06 15:06:13

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: agm009681306).

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 agm009681306
data_agm009681306
_cell_length_a     4.69150
_cell_length_b     6.29851
_cell_length_c     21.59551
_cell_angle_alpha  90.05451
_cell_angle_beta   89.98782
_cell_angle_gamma  67.95305
_cell_volume       591.47191
_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 0.86872 0.27786 0.56150 1.00000
  Rb2 Rb 0.13165 0.72256 0.06164 1.00000
  Rb3 Rb 0.86835 0.27744 0.93836 1.00000
  Rb4 Rb 0.13128 0.72214 0.43850 1.00000
  Rb5 Rb 0.23159 0.55627 0.75002 1.00000
  Rb6 Rb 0.76841 0.44373 0.24998 1.00000
  Cd1 Cd 0.40765 0.16780 0.14008 1.00000
  Cd2 Cd 0.59223 0.83305 0.64040 1.00000
  Cd3 Cd 0.40777 0.16695 0.35960 1.00000
  Cd4 Cd 0.59235 0.83220 0.85992 1.00000
  S1 S 0.15242 0.71288 0.59426 1.00000
  S2 S 0.84780 0.28787 0.09410 1.00000
  S3 S 0.15220 0.71213 0.90590 1.00000
  S4 S 0.84758 0.28712 0.40574 1.00000
  S5 S 0.51596 0.98323 0.75025 1.00000
  S6 S 0.48404 0.01677 0.24975 1.00000

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