Cs2Ce10Co2I17

Alexandria ALEX

Alex-ID: agm009106906 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cs2Ce10Co2I17

Alex-ID

agm009106906

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,270.61

Å³

晶胞参数 a

9.7394

晶胞参数 b

11.7476

晶胞参数 c

11.7437

α 角

108.33

β 角

92.95

γ 角

92.91

组成

元素组成（原子分数）

组成信息

化学式

Cs2Ce10Co2I17

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

0.0117

eV/atom

形成能

-1.1323

eV/atom

校正后总能量

-136.7534

原始总能量

-136.7534

电子结构

间接带隙

0.0000

直接带隙

0.0030

费米能级态密度

67.6677

总磁矩

11.0255

μB

其他信息

原型 ID

A2B2C10D17_1_spg12

分解产物

Cs3CeI6 CeCo CeI2 Ce

计算时间

2025-01-20 06:10:40

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: agm009106906).

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 agm009106906
data_agm009106906
_cell_length_a     9.73944
_cell_length_b     11.74761
_cell_length_c     11.74368
_cell_angle_alpha  108.33058
_cell_angle_beta   92.94534
_cell_angle_gamma  92.91307
_cell_volume       1270.60634
_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
  Cs1 Cs 0.99996 0.33092 0.66922 1.00000
  Cs2 Cs 0.00004 0.66908 0.33078 1.00000
  Ce1 Ce 0.43340 0.29088 0.98646 1.00000
  Ce2 Ce 0.56660 0.70912 0.01354 1.00000
  Ce3 Ce 0.56679 0.01427 0.70922 1.00000
  Ce4 Ce 0.43321 0.98573 0.29078 1.00000
  Ce5 Ce 0.56551 0.33202 0.33215 1.00000
  Ce6 Ce 0.43449 0.66798 0.66785 1.00000
  Ce7 Ce 0.66235 0.06818 0.06821 1.00000
  Ce8 Ce 0.33765 0.93182 0.93179 1.00000
  Ce9 Ce 0.20346 0.19818 0.19818 1.00000
  Ce10 Ce 0.79654 0.80182 0.80182 1.00000
  Co1 Co 0.43253 0.14035 0.14081 1.00000
  Co2 Co 0.56747 0.85965 0.85919 1.00000
  I1 I 0.14289 0.38914 0.05927 1.00000
  I2 I 0.85711 0.61086 0.94073 1.00000
  I3 I 0.85684 0.94032 0.61059 1.00000
  I4 I 0.14316 0.05968 0.38941 1.00000
  I5 I 0.41689 0.47195 0.81077 1.00000
  I6 I 0.58311 0.52805 0.18923 1.00000
  I7 I 0.58327 0.18899 0.52771 1.00000
  I8 I 0.41673 0.81101 0.47229 1.00000
  I9 I 0.28053 0.43668 0.43617 1.00000
  I10 I 0.71947 0.56332 0.56383 1.00000
  I11 I 0.26193 0.75805 0.09813 1.00000
  I12 I 0.73807 0.24195 0.90187 1.00000
  I13 I 0.73797 0.90175 0.24171 1.00000
  I14 I 0.26203 0.09825 0.75829 1.00000
  I15 I 0.12245 0.71750 0.71775 1.00000
  I16 I 0.87755 0.28250 0.28225 1.00000
  I17 I 0.00000 0.00000 0.00000 1.00000

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