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NCl2F3

Alexandria ALEX

Alex-ID: agm005695871 · 空间群: P-1 (#2)

基础信息

化学式
NCl2F3
Alex-ID
agm005695871
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
278.14
ų
晶胞参数 a
4.8143
Å
晶胞参数 b
8.1832
Å
晶胞参数 c
8.5776
Å
α 角
120.30
°
β 角
72.61
°
γ 角
100.87
°

组成

元素组成(原子分数)
组成信息
化学式
NCl2F3
N
2.00 · 16.7%
Cl
4.00 · 33.3%
F
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1155
eV/atom
形成能
-0.7984
eV/atom
校正后总能量
-39.0241
eV
原始总能量
-39.0241
eV

电子结构

间接带隙
1.9691
eV
直接带隙
1.9691
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2699_spg2

分解产物

ClF3 NCl

计算时间

2023-08-24 02:41:09.975562

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: agm005695871).

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 agm005695871
data_agm005695871
_cell_length_a     4.81433
_cell_length_b     8.18316
_cell_length_c     8.57761
_cell_angle_alpha  120.29953
_cell_angle_beta   72.61302
_cell_angle_gamma  100.86809
_cell_volume       278.14206
_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
  N1 N 0.27512 0.18961 0.95560 1.00000
  N2 N 0.72488 0.81039 0.04440 1.00000
  Cl1 Cl 0.21901 0.22318 0.54032 1.00000
  Cl2 Cl 0.35213 0.70885 0.49751 1.00000
  Cl3 Cl 0.64787 0.29115 0.50249 1.00000
  Cl4 Cl 0.78099 0.77682 0.45968 1.00000
  F1 F 0.42572 0.75691 0.07841 1.00000
  F2 F 0.57428 0.24309 0.92159 1.00000
  F3 F 0.75669 0.84938 0.89684 1.00000
  F4 F 0.14608 0.36599 0.05006 1.00000
  F5 F 0.85392 0.63401 0.94994 1.00000
  F6 F 0.24331 0.15062 0.10316 1.00000
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