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Ce7CI12

Alexandria ALEX

Alex-ID: agm005777599 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ce7CI12
Alex-ID
agm005777599
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
784.50
ų
晶胞参数 a
9.8482
Å
晶胞参数 b
9.8482
Å
晶胞参数 c
9.8482
Å
α 角
107.49
°
β 角
107.49
°
γ 角
107.49
°

组成

元素组成（原子分数）
组成信息
化学式
Ce7CI12
Ce
7.00 · 35.0%
C
1.00 · 5.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0329
eV/atom
形成能
-1.1404
eV/atom
校正后总能量
-92.1702
eV
原始总能量
-92.1702
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
51.1570
总磁矩
10.6306
μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Ce3CI5 Ce CeI2

计算时间

2023-07-15 16:19:31.966719

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: agm005777599).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005777599
data_agm005777599
_cell_length_a     9.84823
_cell_length_b     9.84823
_cell_length_c     9.84822
_cell_angle_alpha  107.49380
_cell_angle_beta   107.49381
_cell_angle_gamma  107.49380
_cell_volume       784.50062
_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
  Ce1 Ce 0.96784 0.71045 0.89987 1.00000
  Ce2 Ce 0.28955 0.10013 0.03216 1.00000
  Ce3 Ce 0.10013 0.03216 0.28955 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Ce5 Ce 0.89987 0.96784 0.71045 1.00000
  Ce6 Ce 0.71045 0.89987 0.96784 1.00000
  Ce7 Ce 0.03216 0.28955 0.10013 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92412 0.31658 0.77371 1.00000
  I2 I 0.68342 0.22629 0.07588 1.00000
  I3 I 0.47218 0.14946 0.38844 1.00000
  I4 I 0.85054 0.61156 0.52782 1.00000
  I5 I 0.22629 0.07588 0.68342 1.00000
  I6 I 0.61156 0.52782 0.85054 1.00000
  I7 I 0.38844 0.47218 0.14946 1.00000
  I8 I 0.77371 0.92412 0.31658 1.00000
  I9 I 0.14946 0.38844 0.47218 1.00000
  I10 I 0.52782 0.85054 0.61156 1.00000
  I11 I 0.31658 0.77371 0.92412 1.00000
  I12 I 0.07588 0.68342 0.22629 1.00000
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