Rb2Y10Co2I17

Alexandria ALEX

Alex-ID: agm009081645 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb2Y10Co2I17

Alex-ID

agm009081645

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,188.76

Å³

晶胞参数 a

11.3789

晶胞参数 b

11.3789

晶胞参数 c

9.7185

α 角

86.65

β 角

86.65

γ 角

108.30

组成

元素组成（原子分数）

组成信息

化学式

Rb2Y10Co2I17

2.00 · 6.5%

10.00 · 32.3%

2.00 · 6.5%

17.00 · 54.8%

能量与稳定性

凸包上方能量

0.0083

eV/atom

形成能

-1.1935

eV/atom

校正后总能量

-144.1634

原始总能量

-144.1634

电子结构

间接带隙

0.0000

直接带隙

0.0051

费米能级态密度

6.4250

总磁矩

0.0209

μB

其他信息

原型 ID

A2B2C10D17_1_spg12

分解产物

Rb3YI6 YCoI RbY6CoI10

计算时间

2024-08-25 21:55:01.682977

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: agm009081645).

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 agm009081645
data_agm009081645
_cell_length_a     11.37888
_cell_length_b     11.37888
_cell_length_c     9.71854
_cell_angle_alpha  86.65037
_cell_angle_beta   86.65037
_cell_angle_gamma  108.29840
_cell_volume       1188.75584
_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 0.66745 0.33255 0.50000 1.00000
  Rb2 Rb 0.33255 0.66745 0.50000 1.00000
  Y1 Y 0.71333 0.00619 0.93173 1.00000
  Y2 Y 0.28667 0.99381 0.06827 1.00000
  Y3 Y 0.99381 0.28667 0.06827 1.00000
  Y4 Y 0.00619 0.71333 0.93173 1.00000
  Y5 Y 0.68365 0.68365 0.05755 1.00000
  Y6 Y 0.31635 0.31635 0.94245 1.00000
  Y7 Y 0.94162 0.94162 0.17747 1.00000
  Y8 Y 0.05838 0.05838 0.82253 1.00000
  Y9 Y 0.79765 0.79765 0.69624 1.00000
  Y10 Y 0.20235 0.20235 0.30376 1.00000
  Co1 Co 0.86362 0.86362 0.93518 1.00000
  Co2 Co 0.13638 0.13638 0.06482 1.00000
  I1 I 0.61513 0.94563 0.64516 1.00000
  I2 I 0.38487 0.05437 0.35484 1.00000
  I3 I 0.05437 0.38487 0.35484 1.00000
  I4 I 0.94563 0.61513 0.64516 1.00000
  I5 I 0.52592 0.18697 0.91961 1.00000
  I6 I 0.47408 0.81303 0.08039 1.00000
  I7 I 0.81303 0.47408 0.08039 1.00000
  I8 I 0.18697 0.52592 0.91961 1.00000
  I9 I 0.56343 0.56343 0.79186 1.00000
  I10 I 0.43657 0.43657 0.20814 1.00000
  I11 I 0.24645 0.89666 0.77305 1.00000
  I12 I 0.75355 0.10334 0.22695 1.00000
  I13 I 0.10334 0.75355 0.22695 1.00000
  I14 I 0.89666 0.24645 0.77305 1.00000
  I15 I 0.28525 0.28525 0.62835 1.00000
  I16 I 0.71475 0.71475 0.37165 1.00000
  I17 I 0.00000 0.00000 0.50000 1.00000

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