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NdSCl

Alexandria ALEX

Alex-ID: agm005653151 · 空间群: Fdd2 (#43)

基础信息

化学式
NdSCl
Alex-ID
agm005653151
元素数
3
位点数
12
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
330.71
ų
晶胞参数 a
7.0831
Å
晶胞参数 b
7.0831
Å
晶胞参数 c
8.0732
Å
α 角
109.53
°
β 角
109.53
°
γ 角
103.77
°

组成

元素组成(原子分数)
组成信息
化学式
NdSCl
Nd
4.00 · 33.3%
S
4.00 · 33.3%
Cl
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0133
eV/atom
形成能
-2.5908
eV/atom
校正后总能量
-71.7039
eV
原始总能量
-69.0501
eV

电子结构

间接带隙
2.8211
eV
直接带隙
2.9035
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_91_spg70

分解产物

NdSCl

计算时间

2023-06-18 11:55:13.886680

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: agm005653151).

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 agm005653151
data_agm005653151
_cell_length_a     7.08310
_cell_length_b     7.08310
_cell_length_c     8.07317
_cell_angle_alpha  109.52935
_cell_angle_beta   109.52936
_cell_angle_gamma  103.76659
_cell_volume       330.71295
_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 0.06708 0.45470 0.95841 1.00000
  Nd2 Nd 0.70470 0.81708 0.45841 1.00000
  Nd3 Nd 0.49629 0.10867 0.04159 1.00000
  Nd4 Nd 0.35867 0.24629 0.54159 1.00000
  S1 S 0.35938 0.40427 0.25758 1.00000
  S2 S 0.65427 0.10938 0.75758 1.00000
  S3 S 0.35180 0.89668 0.24242 1.00000
  S4 S 0.14668 0.10180 0.74242 1.00000
  Cl1 Cl 0.85303 0.52476 0.22493 1.00000
  Cl2 Cl 0.87810 0.04983 0.27507 1.00000
  Cl3 Cl 0.77476 0.60303 0.72493 1.00000
  Cl4 Cl 0.29983 0.62810 0.77507 1.00000
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