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Pr8Pt3SI4

Alexandria ALEX

Alex-ID: agm004716144 · 空间群: R-3m (#166)

基础信息

化学式
Pr8Pt3SI4
Alex-ID
agm004716144
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
512.26
ų
晶胞参数 a
8.6169
Å
晶胞参数 b
9.3930
Å
晶胞参数 c
8.6166
Å
α 角
117.31
°
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
Pr8Pt3SI4
Pr
8.00 · 50.0%
Pt
3.00 · 18.8%
S
1.00 · 6.3%
I
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0580
eV/atom
形成能
-1.2025
eV/atom
校正后总能量
-86.1030
eV
原始总能量
-85.4396
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
14.7313
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

Pr2PtI Pr2SI2 PrPt Pr7Pt3

计算时间

2023-02-05 18:34:34.191689

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: agm004716144).

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 agm004716144
data_agm004716144
_cell_length_a     8.61686
_cell_length_b     9.39305
_cell_length_c     8.61658
_cell_angle_alpha  117.30801
_cell_angle_beta   120.00107
_cell_angle_gamma  90.00000
_cell_volume       512.25988
_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 0.23264 0.69338 0.96076 1.00000
  Pr2 Pr 0.23264 0.69338 0.46529 1.00000
  Pr3 Pr 0.27197 0.31594 0.54394 1.00000
  Pr4 Pr 0.72812 0.69338 0.96076 1.00000
  Pr5 Pr 0.27188 0.30662 0.03924 1.00000
  Pr6 Pr 0.72803 0.68406 0.45606 1.00000
  Pr7 Pr 0.76736 0.30662 0.53471 1.00000
  Pr8 Pr 0.76736 0.30662 0.03924 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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