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KBC3N3F

Alexandria ALEX

Alex-ID: agm005285869 · 空间群: P-1 (#2)

基础信息

化学式
KBC3N3F
Alex-ID
agm005285869
元素数
5
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
344.09
ų
晶胞参数 a
6.6743
Å
晶胞参数 b
7.5651
Å
晶胞参数 c
7.7652
Å
α 角
112.84
°
β 角
107.37
°
γ 角
86.73
°

组成

元素组成(原子分数)
组成信息
化学式
KBC3N3F
K
2.00 · 11.1%
B
2.00 · 11.1%
C
6.00 · 33.3%
N
6.00 · 33.3%
F
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.3681
eV/atom
形成能
-0.6426
eV/atom
校正后总能量
-133.0244
eV
原始总能量
-133.0244
eV

电子结构

间接带隙
5.6868
eV
直接带隙
5.7776
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3E3_20_spg2

分解产物

KNF BN N2 C

计算时间

2023-05-07 13:30:27.986332

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: agm005285869).

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 agm005285869
data_agm005285869
_cell_length_a     6.67429
_cell_length_b     7.56506
_cell_length_c     7.76523
_cell_angle_alpha  112.83694
_cell_angle_beta   107.37162
_cell_angle_gamma  86.73413
_cell_volume       344.08764
_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
  K1 K 0.33147 0.07375 0.23520 1.00000
  K2 K 0.66853 0.92625 0.76480 1.00000
  B1 B 0.12732 0.36592 0.69851 1.00000
  B2 B 0.87268 0.63408 0.30149 1.00000
  C1 C 0.27641 0.28001 0.84732 1.00000
  C2 C 0.72359 0.71999 0.15268 1.00000
  C3 C 0.09973 0.58683 0.81912 1.00000
  C4 C 0.90027 0.41317 0.18088 1.00000
  C5 C 0.90102 0.25095 0.61028 1.00000
  C6 C 0.09898 0.74905 0.38972 1.00000
  N1 N 0.38320 0.21327 0.95225 1.00000
  N2 N 0.61680 0.78673 0.04775 1.00000
  N3 N 0.07750 0.74745 0.90701 1.00000
  N4 N 0.92250 0.25255 0.09299 1.00000
  N5 N 0.73737 0.16628 0.54697 1.00000
  N6 N 0.26263 0.83372 0.45303 1.00000
  F1 F 0.21624 0.34558 0.54696 1.00000
  F2 F 0.78376 0.65442 0.45304 1.00000
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