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Sc6NiAg3Os2

Alexandria ALEX

Alex-ID: agm045377433 · 空间群: C2/m (#12)

基础信息

化学式
Sc6NiAg3Os2
Alex-ID
agm045377433
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
221.78
ų
晶胞参数 a
7.2641
Å
晶胞参数 b
7.2641
Å
晶胞参数 c
8.3698
Å
α 角
58.62
°
β 角
58.62
°
γ 角
36.93
°

组成

元素组成(原子分数)
组成信息
化学式
Sc6NiAg3Os2
Sc
6.00 · 50.0%
Ni
1.00 · 8.3%
Ag
3.00 · 25.0%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0110
eV/atom
形成能
-0.4177
eV/atom
校正后总能量
-79.7988
eV
原始总能量
-79.7988
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
9.4792
总磁矩
0.0007
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Sc8NiAg4Os3 ScAg ScNi

计算时间

2024-10-02 04:04:46.022007

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: agm045377433).

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 agm045377433
data_agm045377433
_cell_length_a     7.26412
_cell_length_b     7.26412
_cell_length_c     8.36983
_cell_angle_alpha  58.61880
_cell_angle_beta   58.61880
_cell_angle_gamma  36.92612
_cell_volume       221.77894
_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 0.57452 0.57452 0.77739 1.00000
  Sc2 Sc 0.75871 0.75871 0.22203 1.00000
  Sc3 Sc 0.42548 0.42548 0.22261 1.00000
  Sc4 Sc 0.90726 0.90726 0.77701 1.00000
  Sc5 Sc 0.24129 0.24129 0.77797 1.00000
  Sc6 Sc 0.09274 0.09274 0.22299 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.83336 0.83336 0.49892 1.00000
  Ag2 Ag 0.16664 0.16664 0.50108 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.66533 0.66533 0.00017 1.00000
  Os2 Os 0.33467 0.33467 0.99983 1.00000
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