P3N4Cl5

Alexandria ALEX

Alex-ID: agm005222030 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

P3N4Cl5

Alex-ID

agm005222030

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

650.58

Å³

晶胞参数 a

6.4927

晶胞参数 b

9.0403

晶胞参数 c

12.0866

α 角

98.96

β 角

107.92

γ 角

99.09

组成

元素组成（原子分数）

组成信息

化学式

P3N4Cl5

6.00 · 25.0%

8.00 · 33.3%

10.00 · 41.7%

能量与稳定性

凸包上方能量

0.2912

eV/atom

形成能

-0.5784

eV/atom

校正后总能量

-122.4982

原始总能量

-122.4982

电子结构

间接带隙

1.6187

直接带隙

1.6270

费米能级态密度

-0.0001

总磁矩

3.8796

μB

其他信息

原型 ID

A3B4C5_31_spg2

分解产物

N2Cl PNCl2 P3N5

计算时间

2023-05-10 01:15:29.678541

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: agm005222030).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005222030
data_agm005222030
_cell_length_a     6.49267
_cell_length_b     9.04027
_cell_length_c     12.08658
_cell_angle_alpha  98.96274
_cell_angle_beta   107.91577
_cell_angle_gamma  99.09109
_cell_volume       650.58458
_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
  P1 P 0.53036 0.33811 0.72381 1.00000
  P2 P 0.46964 0.66189 0.27619 1.00000
  P3 P 0.46830 0.02444 0.71157 1.00000
  P4 P 0.53170 0.97556 0.28843 1.00000
  P5 P 0.46303 0.22054 0.91289 1.00000
  P6 P 0.53697 0.77946 0.08711 1.00000
  N1 N 0.51916 0.16948 0.65658 1.00000
  N2 N 0.48084 0.83052 0.34342 1.00000
  N3 N 0.43871 0.05117 0.83940 1.00000
  N4 N 0.56129 0.94883 0.16060 1.00000
  N5 N 0.48541 0.36112 0.84774 1.00000
  N6 N 0.51459 0.63888 0.15226 1.00000
  N7 N 0.68725 0.25786 0.03766 1.00000
  N8 N 0.31275 0.74214 0.96234 1.00000
  Cl1 Cl 0.82463 0.47311 0.74687 1.00000
  Cl2 Cl 0.17537 0.52689 0.25313 1.00000
  Cl3 Cl 0.31626 0.43394 0.61307 1.00000
  Cl4 Cl 0.68374 0.56606 0.38693 1.00000
  Cl5 Cl 0.19446 0.87610 0.59515 1.00000
  Cl6 Cl 0.80554 0.12390 0.40485 1.00000
  Cl7 Cl 0.70448 0.90422 0.71577 1.00000
  Cl8 Cl 0.29552 0.09578 0.28423 1.00000
  Cl9 Cl 0.20976 0.22332 0.97506 1.00000
  Cl10 Cl 0.79024 0.77668 0.02494 1.00000

获取直接链接