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Pr2SiBPt6

Alexandria ALEX

Alex-ID: agm004925307 · 空间群: I4mm (#107)

基础信息

化学式
Pr2SiBPt6
Alex-ID
agm004925307
元素数
4
位点数
10
空间群
I4mm (#107)
晶系
tetragonal
体积
179.52
ų
晶胞参数 a
5.8068
Å
晶胞参数 b
5.8068
Å
晶胞参数 c
6.7234
Å
α 角
115.58
°
β 角
115.58
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2SiBPt6
Pr
2.00 · 20.0%
Si
1.00 · 10.0%
B
1.00 · 10.0%
Pt
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0192
eV/atom
形成能
-0.9186
eV/atom
校正后总能量
-67.3827
eV
原始总能量
-67.3827
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
3.1653
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_379_spg139

分解产物

PrSiPt3 PrBPt3

计算时间

2022-07-21 10:27:20.055326

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: agm004925307).

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 agm004925307
data_agm004925307
_cell_length_a     5.80680
_cell_length_b     5.80680
_cell_length_c     6.72339
_cell_angle_alpha  115.58463
_cell_angle_beta   115.58464
_cell_angle_gamma  89.99956
_cell_volume       179.51663
_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 0.71232 0.21283 0.42467 1.00000
  Pr2 Pr 0.21231 0.71280 0.42462 1.00000
  Si1 Si 0.57039 0.57088 0.14077 1.00000
  B1 B 0.07279 0.07329 0.14558 1.00000
  Pt1 Pt 0.72663 0.72714 0.93707 1.00000
  Pt2 Pt 0.78516 0.78566 0.57034 1.00000
  Pt3 Pt 0.21045 0.21094 0.93707 1.00000
  Pt4 Pt 0.72666 0.21094 0.93708 1.00000
  Pt5 Pt 0.27182 0.27232 0.54366 1.00000
  Pt6 Pt 0.21044 0.72715 0.93708 1.00000
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