Cs4Ce6MnI13

Alexandria ALEX

Alex-ID: agm021190067 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cs4Ce6MnI13

Alex-ID

agm021190067

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,091.09

Å³

晶胞参数 a

9.9519

晶胞参数 b

9.9519

晶胞参数 c

12.8405

α 角

68.10

β 角

111.90

γ 角

93.94

组成

元素组成（原子分数）

组成信息

化学式

Cs4Ce6MnI13

4.00 · 16.7%

6.00 · 25.0%

1.00 · 4.2%

13.00 · 54.2%

能量与稳定性

凸包上方能量

0.0194

eV/atom

形成能

-1.2109

eV/atom

校正后总能量

-97.4123

原始总能量

-97.4123

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

38.3342

总磁矩

-8.0855

μB

其他信息

原型 ID

AB4C6D13_5_spg12

分解产物

Cs3CeI6 CeI2 Mn Ce

计算时间

2025-04-01 16:01:46.179544

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: agm021190067).

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 agm021190067
data_agm021190067
_cell_length_a     9.95193
_cell_length_b     9.95193
_cell_length_c     12.84055
_cell_angle_alpha  68.09636
_cell_angle_beta   111.90364
_cell_angle_gamma  93.94084
_cell_volume       1091.08855
_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 0.71216 0.71216 0.00000 1.00000
  Cs2 Cs 0.28784 0.28784 0.00000 1.00000
  Cs3 Cs 0.32494 0.67506 0.22413 1.00000
  Cs4 Cs 0.67506 0.32494 0.77587 1.00000
  Ce1 Ce 0.98903 0.01097 0.26542 1.00000
  Ce2 Ce 0.01097 0.98903 0.73458 1.00000
  Ce3 Ce 0.98522 0.28081 0.42225 1.00000
  Ce4 Ce 0.71919 0.01478 0.42225 1.00000
  Ce5 Ce 0.01478 0.71919 0.57775 1.00000
  Ce6 Ce 0.28081 0.98522 0.57775 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  I1 I 0.99530 0.66338 0.33417 1.00000
  I2 I 0.33662 0.00470 0.33417 1.00000
  I3 I 0.00470 0.33662 0.66583 1.00000
  I4 I 0.66338 0.99530 0.66583 1.00000
  I5 I 0.63187 0.36813 0.27805 1.00000
  I6 I 0.36813 0.63187 0.72195 1.00000
  I7 I 0.32652 0.32652 0.50000 1.00000
  I8 I 0.67348 0.67348 0.50000 1.00000
  I9 I 0.00000 0.00000 0.00000 1.00000
  I10 I 0.98134 0.35809 0.14850 1.00000
  I11 I 0.64191 0.01866 0.14850 1.00000
  I12 I 0.01866 0.64191 0.85150 1.00000
  I13 I 0.35809 0.98134 0.85150 1.00000

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