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NdScSi

Alexandria ALEX

Alex-ID: agm017669137 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
NdScSi
Alex-ID
agm017669137
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
146.98
ų
晶胞参数 a
6.0568
Å
晶胞参数 b
6.0568
Å
晶胞参数 c
6.2347
Å
α 角
90.00
°
β 角
90.00
°
γ 角
140.01
°

组成

元素组成（原子分数）
组成信息
化学式
NdScSi
Nd
2.00 · 33.3%
Sc
2.00 · 33.3%
Si
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0340
eV/atom
形成能
-0.5964
eV/atom
校正后总能量
-36.6325
eV
原始总能量
-36.6325
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0543
eV
费米能级态密度
3.7769
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_452_spg63

分解产物

Nd2ScSi2 Sc5Si3 Nd

计算时间

2025-04-15 22:01:32

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: agm017669137).

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 agm017669137
data_agm017669137
_cell_length_a     6.05677
_cell_length_b     6.05677
_cell_length_c     6.23466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.01268
_cell_volume       146.97657
_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
  Nd1 Nd 0.20341 0.79659 0.75000 1.00000
  Nd2 Nd 0.79659 0.20341 0.25000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.09890 0.90110 0.25000 1.00000
  Si2 Si 0.90110 0.09890 0.75000 1.00000
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