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Y(NCl2)3

Alexandria ALEX

Alex-ID: agm005506728 · 空间群: Fm-3m (#225)

基础信息

化学式
Y(NCl2)3
Alex-ID
agm005506728
元素数
3
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
233.88
ų
晶胞参数 a
6.9157
Å
晶胞参数 b
6.9157
Å
晶胞参数 c
6.9157
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y(NCl2)3
Y
1.00 · 10.0%
N
3.00 · 30.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
1.7066
eV/atom
形成能
0.3323
eV/atom
校正后总能量
-34.5208
eV
原始总能量
-34.5208
eV

电子结构

间接带隙
0.5990
eV
直接带隙
0.6266
eV
费米能级态密度
-0.7476
总磁矩
6.0057
μB

其他信息

原型 ID

AB3C6_817_spg139

分解产物

NCl YCl3

计算时间

2023-03-20 11:47:47.011190

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: agm005506728).

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 agm005506728
data_agm005506728
_cell_length_a     6.91571
_cell_length_b     6.91571
_cell_length_c     6.91571
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       233.88167
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  N1 N 0.25000 0.25000 0.25000 1.00000
  N2 N 0.75000 0.75000 0.75000 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.27028 0.72972 0.27028 1.00000
  Cl2 Cl 0.72972 0.27028 0.72972 1.00000
  Cl3 Cl 0.27028 0.27028 0.72972 1.00000
  Cl4 Cl 0.72972 0.72972 0.27028 1.00000
  Cl5 Cl 0.72972 0.27028 0.27028 1.00000
  Cl6 Cl 0.27028 0.72972 0.72972 1.00000
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