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Pr8Ge3Cl4

Alexandria ALEX

Alex-ID: agm005705014 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pr8Ge3Cl4
Alex-ID
agm005705014
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
467.95
ų
晶胞参数 a
8.4983
Å
晶胞参数 b
8.4983
Å
晶胞参数 c
8.9471
Å
α 角
61.65
°
β 角
61.65
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8Ge3Cl4
Pr
8.00 · 53.3%
Ge
3.00 · 20.0%
Cl
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.1596
eV/atom
形成能
-1.2354
eV/atom
校正后总能量
-75.6706
eV
原始总能量
-75.6705
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.7662
总磁矩
0.0004
μB

其他信息

原型 ID

A3B4C8_7_spg166

分解产物

Pr4Ge3 Pr3GeCl3 Pr

计算时间

2023-06-29 18:05:39.075137

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: agm005705014).

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 agm005705014
data_agm005705014
_cell_length_a     8.49827
_cell_length_b     8.49827
_cell_length_c     8.94711
_cell_angle_alpha  61.64593
_cell_angle_beta   61.64593
_cell_angle_gamma  60.00002
_cell_volume       467.94659
_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 0.23840 0.23840 0.28481 1.00000
  Pr2 Pr 0.22803 0.74755 0.27688 1.00000
  Pr3 Pr 0.74755 0.74755 0.27688 1.00000
  Pr4 Pr 0.74755 0.22803 0.27688 1.00000
  Pr5 Pr 0.76160 0.76160 0.71519 1.00000
  Pr6 Pr 0.77197 0.25245 0.72312 1.00000
  Pr7 Pr 0.25245 0.25245 0.72312 1.00000
  Pr8 Pr 0.25245 0.77197 0.72312 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.36128 0.36128 0.91616 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
  Cl4 Cl 0.63872 0.63872 0.08384 1.00000
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