Sc8FeRuPt2

Alexandria ALEX

Alex-ID: agm013474151 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Sc8FeRuPt2

Alex-ID

agm013474151

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

265.61

Å³

晶胞参数 a

6.6379

晶胞参数 b

6.4070

晶胞参数 c

6.2484

α 角

88.22

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

Sc8FeRuPt2

8.00 · 66.7%

1.00 · 8.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.2495

eV/atom

形成能

-0.3993

eV/atom

校正后总能量

-85.3586

原始总能量

-85.3586

电子结构

间接带隙

0.0000

直接带隙

0.0020

费米能级态密度

12.2590

总磁矩

0.0003

μB

其他信息

原型 ID

ABC2D8_198_spg10

分解产物

Sc2Pt Sc11Ru4 ScFe2 Sc57Pt13

计算时间

2024-06-01 14:57:41.296210

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: agm013474151).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm013474151
data_agm013474151
_cell_length_a     6.63791
_cell_length_b     6.40703
_cell_length_c     6.24841
_cell_angle_alpha  88.22419
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.61288
_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 0.25303 0.76864 0.65598 1.00000
  Sc2 Sc 0.00000 0.73147 0.15338 1.00000
  Sc3 Sc 0.25303 0.23136 0.34402 1.00000
  Sc4 Sc 0.74697 0.23136 0.34402 1.00000
  Sc5 Sc 0.00000 0.26853 0.84662 1.00000
  Sc6 Sc 0.74697 0.76864 0.65598 1.00000
  Sc7 Sc 0.50000 0.68566 0.18299 1.00000
  Sc8 Sc 0.50000 0.31434 0.81701 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.71928 0.00000 0.00000 1.00000
  Pt2 Pt 0.28072 0.00000 0.00000 1.00000

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