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SrPrPt

Alexandria ALEX

Alex-ID: agm005677182 · 空间群: P-62m (#189)

基础信息

化学式
SrPrPt
Alex-ID
agm005677182
元素数
3
位点数
18
空间群
P-62m (#189)
晶系
hexagonal
体积
531.75
ų
晶胞参数 a
7.9604
Å
晶胞参数 b
9.3115
Å
晶胞参数 c
9.3115
Å
α 角
62.90
°
β 角
64.69
°
γ 角
64.69
°

组成

元素组成(原子分数)
组成信息
化学式
SrPrPt
Sr
6.00 · 33.3%
Pr
6.00 · 33.3%
Pt
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0892
eV/atom
形成能
-0.6630
eV/atom
校正后总能量
-87.3034
eV
原始总能量
-87.3034
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
16.9155
总磁矩
0.0001
μB

其他信息

原型 ID

ABC_7266_spg189

分解产物

Sr4Pt Pr7Pt3 PrPt

计算时间

2023-06-18 11:51:15.079910

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: agm005677182).

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 agm005677182
data_agm005677182
_cell_length_a     7.96041
_cell_length_b     9.31151
_cell_length_c     9.31151
_cell_angle_alpha  62.90488
_cell_angle_beta   64.69418
_cell_angle_gamma  64.69419
_cell_volume       531.75150
_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
  Sr1 Sr 0.16622 0.04331 0.54331 1.00000
  Sr2 Sr 0.75285 0.95669 0.45669 1.00000
  Sr3 Sr 0.34014 0.75002 0.25002 1.00000
  Sr4 Sr 0.34018 0.24998 0.74998 1.00000
  Sr5 Sr 0.75331 0.45651 0.95651 1.00000
  Sr6 Sr 0.16634 0.54349 0.04348 1.00000
  Pr1 Pr 0.00700 0.00000 1.00000 1.00000
  Pr2 Pr 0.00700 0.50000 0.50000 1.00000
  Pr3 Pr 0.75376 0.37289 0.37264 1.00000
  Pr4 Pr 0.49929 0.62711 0.62736 1.00000
  Pr5 Pr 0.49929 0.12736 0.12711 1.00000
  Pr6 Pr 0.75376 0.87264 0.87289 1.00000
  Pt1 Pt 0.75292 0.24994 0.74994 1.00000
  Pt2 Pt 0.75280 0.75006 0.25006 1.00000
  Pt3 Pt 0.08731 0.16636 0.16639 1.00000
  Pt4 Pt 0.42005 0.83364 0.83361 1.00000
  Pt5 Pt 0.42005 0.33361 0.33364 1.00000
  Pt6 Pt 0.08731 0.66639 0.66636 1.00000
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