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ScSiNi3

Alexandria ALEX

Alex-ID: agm005506318 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
ScSiNi3
Alex-ID
agm005506318
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
138.96
ų
晶胞参数 a
13.5952
Å
晶胞参数 b
13.5952
Å
晶胞参数 c
2.6974
Å
α 角
90.00
°
β 角
90.00
°
γ 角
163.82
°

组成

元素组成（原子分数）
组成信息
化学式
ScSiNi3
Sc
2.00 · 20.0%
Si
2.00 · 20.0%
Ni
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.5620
eV/atom
形成能
-0.1254
eV/atom
校正后总能量
-59.4668
eV
原始总能量
-59.4668
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
11.2622
总磁矩
0.1129
μB

其他信息

原型 ID

ABC3_4451_spg38

分解产物

Sc6Si7Ni16 ScNi3 Sc2(SiNi3)3

计算时间

2023-03-20 13:52:17.366919

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: agm005506318).

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 agm005506318
data_agm005506318
_cell_length_a     13.59525
_cell_length_b     13.59525
_cell_length_c     2.69736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.81576
_cell_volume       138.96063
_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 0.62384 0.37616 0.50000 1.00000
  Sc2 Sc 0.37616 0.62384 0.50000 1.00000
  Si1 Si 0.80310 0.19690 0.00000 1.00000
  Si2 Si 0.19690 0.80310 0.00000 1.00000
  Ni1 Ni 0.72164 0.27836 0.50000 1.00000
  Ni2 Ni 0.27836 0.72164 0.50000 1.00000
  Ni3 Ni 0.54290 0.45710 0.00000 1.00000
  Ni4 Ni 0.45710 0.54290 0.00000 1.00000
  Ni5 Ni 0.95043 0.04957 0.50000 1.00000
  Ni6 Ni 0.04957 0.95043 0.50000 1.00000
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