Pm7CCl12

Alexandria ALEX

Alex-ID: agm005807246 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Pm7CCl12

Alex-ID

agm005807246

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

567.62

Å³

晶胞参数 a

8.8324

晶胞参数 b

8.8324

晶胞参数 c

8.8324

α 角

107.39

β 角

107.39

γ 角

107.39

组成

元素组成（原子分数）

组成信息

化学式

Pm7CCl12

7.00 · 35.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0029

eV/atom

形成能

-2.2741

eV/atom

校正后总能量

-103.0068

原始总能量

-103.0068

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.3979

总磁矩

0.0022

μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Pm2Cl3 Pm4CCl5 PmCl3

计算时间

2023-07-15 14:56:21.028220

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: agm005807246).

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 agm005807246
data_agm005807246
_cell_length_a     8.83236
_cell_length_b     8.83236
_cell_length_c     8.83236
_cell_angle_alpha  107.38890
_cell_angle_beta   107.38891
_cell_angle_gamma  107.38891
_cell_volume       567.62201
_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
  Pm1 Pm 0.97006 0.68637 0.89237 1.00000
  Pm2 Pm 0.31363 0.10763 0.02994 1.00000
  Pm3 Pm 0.10763 0.02994 0.31363 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.89237 0.97006 0.68637 1.00000
  Pm6 Pm 0.68637 0.89237 0.97006 1.00000
  Pm7 Pm 0.02994 0.31363 0.10763 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92226 0.31225 0.77635 1.00000
  Cl2 Cl 0.68775 0.22365 0.07774 1.00000
  Cl3 Cl 0.46837 0.15733 0.38399 1.00000
  Cl4 Cl 0.84267 0.61601 0.53163 1.00000
  Cl5 Cl 0.22365 0.07774 0.68775 1.00000
  Cl6 Cl 0.61601 0.53163 0.84267 1.00000
  Cl7 Cl 0.38399 0.46837 0.15733 1.00000
  Cl8 Cl 0.77635 0.92226 0.31225 1.00000
  Cl9 Cl 0.15733 0.38399 0.46837 1.00000
  Cl10 Cl 0.53163 0.84267 0.61601 1.00000
  Cl11 Cl 0.31225 0.77635 0.92226 1.00000
  Cl12 Cl 0.07774 0.68775 0.22365 1.00000

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