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PbNCl

Alexandria ALEX

Alex-ID: agm005609948 · 空间群: P2_1/c (#14)

基础信息

化学式
PbNCl
Alex-ID
agm005609948
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
401.97
ų
晶胞参数 a
3.5670
Å
晶胞参数 b
11.7593
Å
晶胞参数 c
9.6392
Å
α 角
96.18
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PbNCl
Pb
4.00 · 33.3%
N
4.00 · 33.3%
Cl
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1806
eV/atom
形成能
-0.7106
eV/atom
校正后总能量
-60.1862
eV
原始总能量
-60.1862
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2983
eV
费米能级态密度
3.8636
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_11024_spg14

分解产物

Pb(NCl)2 Pb

计算时间

2023-06-19 12:12:26.596154

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: agm005609948).

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 agm005609948
data_agm005609948
_cell_length_a     3.56701
_cell_length_b     11.75931
_cell_length_c     9.63919
_cell_angle_alpha  96.17996
_cell_angle_beta   89.99998
_cell_angle_gamma  89.99997
_cell_volume       401.97171
_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
  Pb1 Pb 0.75211 0.39786 0.39682 1.00000
  Pb2 Pb 0.25211 0.10214 0.60318 1.00000
  Pb3 Pb 0.24789 0.60214 0.60318 1.00000
  Pb4 Pb 0.74789 0.89786 0.39682 1.00000
  N1 N 0.46302 0.02467 0.95579 1.00000
  N2 N 0.96302 0.47533 0.04421 1.00000
  N3 N 0.53698 0.97533 0.04421 1.00000
  N4 N 0.03698 0.52467 0.95579 1.00000
  Cl1 Cl 0.73150 0.32781 0.65264 1.00000
  Cl2 Cl 0.23151 0.17219 0.34736 1.00000
  Cl3 Cl 0.26850 0.67219 0.34736 1.00000
  Cl4 Cl 0.76849 0.82781 0.65264 1.00000
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