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Pr8Co3SCl4

Alexandria ALEX

Alex-ID: agm004729068 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pr8Co3SCl4
Alex-ID
agm004729068
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
425.74
ų
晶胞参数 a
8.1337
Å
晶胞参数 b
8.7913
Å
晶胞参数 c
8.1334
Å
α 角
117.56
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8Co3SCl4
Pr
8.00 · 50.0%
Co
3.00 · 18.8%
S
1.00 · 6.3%
Cl
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0709
eV/atom
形成能
-1.2155
eV/atom
校正后总能量
-88.2337
eV
原始总能量
-87.5702
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.3751
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

Pr2SCl2 Pr10Co2Cl15 Pr2Co2Cl Pr

计算时间

2023-02-05 18:26:24.357486

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: agm004729068).

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 agm004729068
data_agm004729068
_cell_length_a     8.13367
_cell_length_b     8.79133
_cell_length_c     8.13344
_cell_angle_alpha  117.56346
_cell_angle_beta   120.00096
_cell_angle_gamma  90.00000
_cell_volume       425.73892
_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 0.24222 0.70608 0.96403 1.00000
  Pr2 Pr 0.24219 0.70607 0.48438 1.00000
  Pr3 Pr 0.26655 0.29982 0.53309 1.00000
  Pr4 Pr 0.72181 0.70608 0.96403 1.00000
  Pr5 Pr 0.27819 0.29392 0.03597 1.00000
  Pr6 Pr 0.73345 0.70018 0.46691 1.00000
  Pr7 Pr 0.75781 0.29393 0.51562 1.00000
  Pr8 Pr 0.75778 0.29392 0.03597 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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