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B2(CN2)3

Alexandria ALEX

Alex-ID: agm005508617 · 空间群: C2/m (#12)

基础信息

化学式
B2(CN2)3
Alex-ID
agm005508617
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
137.35
ų
晶胞参数 a
7.8764
Å
晶胞参数 b
7.8764
Å
晶胞参数 c
6.5930
Å
α 角
84.31
°
β 角
84.31
°
γ 角
19.73
°

组成

元素组成(原子分数)
组成信息
化学式
B2(CN2)3
B
2.00 · 18.2%
C
3.00 · 27.3%
N
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.3799
eV/atom
形成能
-0.1558
eV/atom
校正后总能量
-90.4547
eV
原始总能量
-90.4547
eV

电子结构

间接带隙
1.3335
eV
直接带隙
2.4682
eV
费米能级态密度
-0.0006
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_192_spg12

分解产物

N2 C BN

计算时间

2023-03-15 11:38:24.428662

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: agm005508617).

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 agm005508617
data_agm005508617
_cell_length_a     7.87635
_cell_length_b     7.87635
_cell_length_c     6.59305
_cell_angle_alpha  84.31022
_cell_angle_beta   84.31022
_cell_angle_gamma  19.72646
_cell_volume       137.35322
_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
  B1 B 0.09235 0.09235 0.80709 1.00000
  B2 B 0.90765 0.90765 0.19291 1.00000
  C1 C 0.34630 0.34630 0.93202 1.00000
  C2 C 0.65370 0.65370 0.06798 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  N1 N 0.61349 0.61349 0.89524 1.00000
  N2 N 0.95651 0.95651 0.35891 1.00000
  N3 N 0.04349 0.04349 0.64109 1.00000
  N4 N 0.31378 0.31378 0.77981 1.00000
  N5 N 0.38651 0.38651 0.10476 1.00000
  N6 N 0.68622 0.68622 0.22019 1.00000
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