Rb2NbCuS2

Alexandria ALEX

Alex-ID: agm005238073 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Rb2NbCuS2

Alex-ID

agm005238073

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

806.95

Å³

晶胞参数 a

7.2599

晶胞参数 b

6.0016

晶胞参数 c

23.5380

α 角

84.65

β 角

81.13

γ 角

52.78

组成

元素组成（原子分数）

组成信息

化学式

Rb2NbCuS2

8.00 · 33.3%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.5221

eV/atom

形成能

-0.5645

eV/atom

校正后总能量

-111.2275

原始总能量

-105.9198

电子结构

间接带隙

0.0000

直接带隙

0.0145

费米能级态密度

12.0416

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2_969_spg70

分解产物

Rb2S Rb3NbS4 Cu Nb

计算时间

2024-10-08 20:44:09

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: agm005238073).

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 agm005238073
data_agm005238073
_cell_length_a     7.25990
_cell_length_b     6.00159
_cell_length_c     23.53804
_cell_angle_alpha  84.64796
_cell_angle_beta   81.12865
_cell_angle_gamma  52.78330
_cell_volume       806.95029
_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 0.87824 0.10448 0.60693 1.00000
  Rb2 Rb 0.51483 0.89552 0.60693 1.00000
  Rb3 Rb 0.01728 0.10448 0.39307 1.00000
  Rb4 Rb 0.87176 0.39552 0.89307 1.00000
  Rb5 Rb 0.58965 0.89552 0.39307 1.00000
  Rb6 Rb 0.23517 0.60448 0.89307 1.00000
  Rb7 Rb 0.73272 0.39552 0.10693 1.00000
  Rb8 Rb 0.16035 0.60448 0.10693 1.00000
  Nb1 Nb 0.37500 0.25000 0.25000 1.00000
  Nb2 Nb 0.37500 0.75000 0.25000 1.00000
  Nb3 Nb 0.37500 0.25000 0.75000 1.00000
  Nb4 Nb 0.87500 0.75000 0.75000 1.00000
  Cu1 Cu 0.87500 0.25000 0.25000 1.00000
  Cu2 Cu 0.87500 0.75000 0.25000 1.00000
  Cu3 Cu 0.87500 0.25000 0.75000 1.00000
  Cu4 Cu 0.37500 0.75000 0.75000 1.00000
  S1 S 0.15467 0.14247 0.18383 1.00000
  S2 S 0.66149 0.85753 0.18383 1.00000
  S3 S 0.70285 0.14247 0.81617 1.00000
  S4 S 0.59533 0.35753 0.31617 1.00000
  S5 S 0.48098 0.85753 0.81617 1.00000
  S6 S 0.08851 0.64247 0.31617 1.00000
  S7 S 0.04715 0.35753 0.68383 1.00000
  S8 S 0.26902 0.64247 0.68383 1.00000

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