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Pr2H5Cl2

Alexandria ALEX

Alex-ID: agm007138157 · 空间群: P1 (#1)

基础信息

化学式
Pr2H5Cl2
Alex-ID
agm007138157
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
273.79
ų
晶胞参数 a
3.9280
Å
晶胞参数 b
6.9455
Å
晶胞参数 c
10.6013
Å
α 角
73.83
°
β 角
80.35
°
γ 角
88.47
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2H5Cl2
Pr
4.00 · 22.2%
H
10.00 · 55.6%
Cl
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0957
eV/atom
形成能
-1.1354
eV/atom
校正后总能量
-76.9863
eV
原始总能量
-76.9863
eV

电子结构

间接带隙
1.3930
eV
直接带隙
1.3930
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1885_spg1

分解产物

PrH2Cl H2

计算时间

2024-03-15 19:08:39.501901

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: agm007138157).

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 agm007138157
data_agm007138157
_cell_length_a     3.92800
_cell_length_b     6.94546
_cell_length_c     10.60132
_cell_angle_alpha  73.82885
_cell_angle_beta   80.34695
_cell_angle_gamma  88.47126
_cell_volume       273.78530
_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 0.22545 0.83141 0.20016 1.00000
  Pr2 Pr 0.93095 0.19064 0.72131 1.00000
  Pr3 Pr 0.71597 0.32463 0.20911 1.00000
  Pr4 Pr 0.46008 0.70849 0.70675 1.00000
  H1 H 0.41443 0.34626 0.75576 1.00000
  H2 H 0.18065 0.45774 0.28976 1.00000
  H3 H 0.92699 0.51251 0.75688 1.00000
  H4 H 0.72042 0.65213 0.22008 1.00000
  H5 H 0.69451 0.96528 0.27229 1.00000
  H6 H 0.40867 0.99076 0.79322 1.00000
  H7 H 0.21792 0.15245 0.21996 1.00000
  H8 H 0.93273 0.85233 0.74396 1.00000
  H9 H 0.61764 0.44772 0.56191 1.00000
  H10 H 0.78192 0.51363 0.53244 1.00000
  Cl1 Cl 0.80571 0.08530 0.00742 1.00000
  Cl2 Cl 0.30566 0.56803 0.00978 1.00000
  Cl3 Cl 0.12976 0.76455 0.48042 1.00000
  Cl4 Cl 0.53055 0.13615 0.51882 1.00000
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