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SiBPN4

Alexandria ALEX

Alex-ID: agm002115685 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
SiBPN4
Alex-ID
agm002115685
元素数
4
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
131.55
ų
晶胞参数 a
6.7442
Å
晶胞参数 b
2.7924
Å
晶胞参数 c
9.1527
Å
α 角
90.00
°
β 角
130.25
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SiBPN4
P
2.00 · 14.3%
Si
2.00 · 14.3%
B
2.00 · 14.3%
N
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2218
eV/atom
形成能
-0.8417
eV/atom
校正后总能量
-110.4242
eV
原始总能量
-110.4242
eV

电子结构

间接带隙
2.4726
eV
直接带隙
2.5092
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_274_spg8

分解产物

Si3N4 BN P3N5

计算时间

2021-09-28 00:30:56

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: agm002115685).

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 agm002115685
data_agm002115685
_cell_length_a     6.74421
_cell_length_b     2.79241
_cell_length_c     9.15271
_cell_angle_alpha  90.00000
_cell_angle_beta   130.25469
_cell_angle_gamma  90.00000
_cell_volume       131.54858
_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 0.82883 0.00000 0.21619 1.00000
  P2 P 0.82883 0.50000 0.71619 1.00000
  Si1 Si 0.10869 0.00000 0.61714 1.00000
  Si2 Si 0.10869 0.50000 0.11714 1.00000
  B1 B 0.55930 0.00000 0.37992 1.00000
  B2 B 0.55930 0.50000 0.87992 1.00000
  N1 N 0.29139 0.00000 0.18070 1.00000
  N2 N 0.29139 0.50000 0.68070 1.00000
  N3 N 0.80335 0.00000 0.38056 1.00000
  N4 N 0.80335 0.50000 0.88056 1.00000
  N5 N 0.99999 0.00000 0.75279 1.00000
  N6 N 0.99999 0.50000 0.25279 1.00000
  N7 N 0.59418 0.00000 0.98691 1.00000
  N8 N 0.59418 0.50000 0.48691 1.00000
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