Ce7PCl12

Alexandria ALEX

Alex-ID: agm005808423 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Ce7PCl12

Alex-ID

agm005808423

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

604.37

Å³

晶胞参数 a

9.0517

晶胞参数 b

9.0517

晶胞参数 c

9.0517

α 角

107.76

β 角

107.76

γ 角

107.76

组成

元素组成（原子分数）

组成信息

化学式

Ce7PCl12

7.00 · 35.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0203

eV/atom

形成能

-2.3074

eV/atom

校正后总能量

-108.1410

原始总能量

-108.1410

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

47.4343

总磁矩

7.2432

μB

其他信息

原型 ID

AB7C12_30_spg148

分解产物

Ce3PCl3 Ce2Cl5 Ce

计算时间

2023-07-16 06:39:16.398804

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: agm005808423).

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 agm005808423
data_agm005808423
_cell_length_a     9.05167
_cell_length_b     9.05167
_cell_length_c     9.05167
_cell_angle_alpha  107.76030
_cell_angle_beta   107.76029
_cell_angle_gamma  107.76030
_cell_volume       604.36698
_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 0.96548 0.66899 0.88133 1.00000
  Ce2 Ce 0.33101 0.11867 0.03452 1.00000
  Ce3 Ce 0.11867 0.03452 0.33101 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Ce5 Ce 0.88133 0.96548 0.66899 1.00000
  Ce6 Ce 0.66899 0.88133 0.96548 1.00000
  Ce7 Ce 0.03452 0.33101 0.11867 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92256 0.31173 0.77903 1.00000
  Cl2 Cl 0.68827 0.22097 0.07744 1.00000
  Cl3 Cl 0.47108 0.15880 0.38328 1.00000
  Cl4 Cl 0.84120 0.61672 0.52892 1.00000
  Cl5 Cl 0.22097 0.07744 0.68827 1.00000
  Cl6 Cl 0.61672 0.52892 0.84120 1.00000
  Cl7 Cl 0.38328 0.47108 0.15880 1.00000
  Cl8 Cl 0.77903 0.92256 0.31173 1.00000
  Cl9 Cl 0.15880 0.38328 0.47108 1.00000
  Cl10 Cl 0.52892 0.84120 0.61672 1.00000
  Cl11 Cl 0.31173 0.77903 0.92256 1.00000
  Cl12 Cl 0.07744 0.68827 0.22097 1.00000

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