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Sc8OsPt7

Alexandria ALEX

Alex-ID: agm044809473 · 空间群: Pm-3m (#221)

Alexandria Database API

基础信息

化学式
Sc8OsPt7
Alex-ID
agm044809473
元素数
3
位点数
16
空间群
Pm-3m (#221)
晶系
cubic
体积
284.12
ų
晶胞参数 a
6.5756
Å
晶胞参数 b
6.5756
Å
晶胞参数 c
6.5711
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc8OsPt7
Sc
8.00 · 50.0%
Os
1.00 · 6.3%
Pt
7.00 · 43.8%

能量与稳定性

凸包上方能量
0.0014
eV/atom
形成能
-1.1333
eV/atom
校正后总能量
-122.6315
eV
原始总能量
-122.6315
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
6.1520
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C8_17_spg123

分解产物

Sc4OsPt3 ScPt

计算时间

2025-01-16 03:23:33

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: agm044809473).

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 agm044809473
data_agm044809473
_cell_length_a     6.57558
_cell_length_b     6.57558
_cell_length_c     6.57112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.12369
_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
  Sc1 Sc 0.74671 0.74671 0.75330 1.00000
  Sc2 Sc 0.25329 0.25329 0.75330 1.00000
  Sc3 Sc 0.74671 0.25329 0.75330 1.00000
  Sc4 Sc 0.74671 0.25329 0.24670 1.00000
  Sc5 Sc 0.25329 0.74671 0.75330 1.00000
  Sc6 Sc 0.25329 0.74671 0.24670 1.00000
  Sc7 Sc 0.74671 0.74671 0.24670 1.00000
  Sc8 Sc 0.25329 0.25329 0.24670 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.00000 0.00000 0.50000 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
  Pt6 Pt 0.00000 0.50000 0.00000 1.00000
  Pt7 Pt 0.50000 0.00000 0.00000 1.00000
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