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Pr5SiCl5

Alexandria ALEX

Alex-ID: agm003672800 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr5SiCl5
Alex-ID
agm003672800
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
299.20
ų
晶胞参数 a
5.8184
Å
晶胞参数 b
7.0830
Å
晶胞参数 c
8.3756
Å
α 角
106.43
°
β 角
90.00
°
γ 角
114.25
°

组成

元素组成（原子分数）
组成信息
化学式
Pr5SiCl5
Pr
5.00 · 45.5%
Si
1.00 · 9.1%
Cl
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0854
eV/atom
形成能
-1.7779
eV/atom
校正后总能量
-55.1688
eV
原始总能量
-55.1688
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0258
eV
费米能级态密度
5.3008
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C5_36_spg12

分解产物

Pr2Cl3 Pr3SiCl3 Pr

计算时间

2022-04-09 17:11:56.327409

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: agm003672800).

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 agm003672800
data_agm003672800
_cell_length_a     5.81841
_cell_length_b     7.08303
_cell_length_c     8.37563
_cell_angle_alpha  106.42623
_cell_angle_beta   90.00000
_cell_angle_gamma  114.25066
_cell_volume       299.19766
_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
  Pr1 Pr 0.82823 0.65647 0.14309 1.00000
  Pr2 Pr 0.84220 0.68440 0.68859 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.15780 0.31560 0.31141 1.00000
  Pr5 Pr 0.17177 0.34353 0.85691 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.65782 0.31565 0.34923 1.00000
  Cl2 Cl 0.65265 0.30531 0.80043 1.00000
  Cl3 Cl 0.00000 0.00000 0.50000 1.00000
  Cl4 Cl 0.34735 0.69469 0.19957 1.00000
  Cl5 Cl 0.34218 0.68435 0.65077 1.00000
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