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Pr2HCl5

Alexandria ALEX

Alex-ID: agm005996954 · 空间群: Cmcm (#63)

基础信息

化学式
Pr2HCl5
Alex-ID
agm005996954
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
486.46
ų
晶胞参数 a
3.6426
Å
晶胞参数 b
7.1628
Å
晶胞参数 c
19.2784
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.73
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2HCl5
Pr
4.00 · 25.0%
H
2.00 · 12.5%
Cl
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.3198
eV/atom
形成能
-2.0986
eV/atom
校正后总能量
-71.7312
eV
原始总能量
-71.7312
eV

电子结构

间接带隙
1.6701
eV
直接带隙
2.1433
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_869_spg63

分解产物

PrHCl2 PrCl3

计算时间

2023-07-10 13:47:07.604867

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: agm005996954).

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 agm005996954
data_agm005996954
_cell_length_a     3.64257
_cell_length_b     7.16279
_cell_length_c     19.27836
_cell_angle_alpha  89.99971
_cell_angle_beta   89.99859
_cell_angle_gamma  104.73044
_cell_volume       486.45904
_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 0.73116 0.46231 0.34798 1.00000
  Pr2 Pr 0.73115 0.46231 0.15203 1.00000
  Pr3 Pr 0.26884 0.53769 0.65202 1.00000
  Pr4 Pr 0.26885 0.53769 0.84797 1.00000
  H1 H 0.82702 0.65404 0.75000 1.00000
  H2 H 0.17298 0.34596 0.25000 1.00000
  Cl1 Cl 0.90564 0.81128 0.89052 1.00000
  Cl2 Cl 0.90564 0.81128 0.60948 1.00000
  Cl3 Cl 0.33429 0.66858 0.42633 1.00000
  Cl4 Cl 0.33429 0.66858 0.07367 1.00000
  Cl5 Cl 0.35925 0.71851 0.25000 1.00000
  Cl6 Cl 0.64075 0.28149 0.75000 1.00000
  Cl7 Cl 0.66571 0.33142 0.57367 1.00000
  Cl8 Cl 0.66571 0.33142 0.92633 1.00000
  Cl9 Cl 0.09436 0.18872 0.10948 1.00000
  Cl10 Cl 0.09436 0.18872 0.39052 1.00000
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