Rb5(CrSe3)2

Alexandria ALEX

Alex-ID: agm005673274 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Rb5(CrSe3)2

Alex-ID

agm005673274

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

998.31

Å³

晶胞参数 a

7.9318

晶胞参数 b

7.9318

晶胞参数 c

17.7647

α 角

80.22

β 角

80.22

γ 角

65.80

组成

元素组成（原子分数）

组成信息

化学式

Rb5(CrSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0098

eV/atom

形成能

-0.8991

eV/atom

校正后总能量

-113.4319

原始总能量

-113.4319

电子结构

间接带隙

0.0000

直接带隙

0.0107

费米能级态密度

10.5101

总磁矩

10.0001

μB

其他信息

原型 ID

A2B5C6_3_spg15

分解产物

Rb4CrSe4 RbCr3Se5 Cr

计算时间

2023-06-19 17:14:35.974372

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: agm005673274).

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 agm005673274
data_agm005673274
_cell_length_a     7.93176
_cell_length_b     7.93176
_cell_length_c     17.76474
_cell_angle_alpha  80.21846
_cell_angle_beta   80.21845
_cell_angle_gamma  65.79773
_cell_volume       998.30764
_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 0.68530 0.21140 0.99840 1.00000
  Rb2 Rb 0.78860 0.31470 0.50160 1.00000
  Rb3 Rb 0.31470 0.78860 0.00160 1.00000
  Rb4 Rb 0.21140 0.68530 0.49840 1.00000
  Rb5 Rb 0.74512 0.93645 0.72289 1.00000
  Rb6 Rb 0.06355 0.25488 0.77711 1.00000
  Rb7 Rb 0.25488 0.06355 0.27711 1.00000
  Rb8 Rb 0.93645 0.74512 0.22289 1.00000
  Rb9 Rb 0.36522 0.63478 0.75000 1.00000
  Rb10 Rb 0.63478 0.36522 0.25000 1.00000
  Cr1 Cr 0.36811 0.08921 0.57080 1.00000
  Cr2 Cr 0.91079 0.63189 0.92920 1.00000
  Cr3 Cr 0.63189 0.91079 0.42920 1.00000
  Cr4 Cr 0.08921 0.36811 0.07080 1.00000
  Se1 Se 0.11333 0.01922 0.62572 1.00000
  Se2 Se 0.98078 0.88667 0.87428 1.00000
  Se3 Se 0.88667 0.98078 0.37428 1.00000
  Se4 Se 0.01922 0.11333 0.12572 1.00000
  Se5 Se 0.39972 0.30452 0.63754 1.00000
  Se6 Se 0.69548 0.60028 0.86246 1.00000
  Se7 Se 0.60028 0.69548 0.36246 1.00000
  Se8 Se 0.30452 0.39972 0.13754 1.00000
  Se9 Se 0.63993 0.79993 0.56411 1.00000
  Se10 Se 0.20007 0.36007 0.93589 1.00000
  Se11 Se 0.36007 0.20007 0.43589 1.00000
  Se12 Se 0.79993 0.63993 0.06411 1.00000

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