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KB11H13C2NO

Alexandria ALEX

Alex-ID: agm005259200 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
KB11H13C2NO
Alex-ID
agm005259200
元素数
6
位点数
58
空间群
C2/m (#12)
晶系
monoclinic
体积
619.93
ų
晶胞参数 a
7.2994
Å
晶胞参数 b
7.2994
Å
晶胞参数 c
11.8975
Å
α 角
82.74
°
β 角
82.74
°
γ 角
82.80
°

组成

元素组成（原子分数）
组成信息
化学式
KB11H13C2NO
K
2.00 · 3.4%
B
22.00 · 37.9%
H
26.00 · 44.8%
C
4.00 · 6.9%
N
2.00 · 3.4%
O
2.00 · 3.4%

能量与稳定性

凸包上方能量
0.1839
eV/atom
形成能
-0.4132
eV/atom
校正后总能量
-320.0219
eV
原始总能量
-318.6173
eV

电子结构

间接带隙
4.7503
eV
直接带隙
4.7503
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E11F13_0_spg12

分解产物

B6O KB5O8 K(BH)6 H4C BN C

计算时间

2023-06-10 05:37:24.782246

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: agm005259200).

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 agm005259200
data_agm005259200
_cell_length_a     7.29938
_cell_length_b     7.29938
_cell_length_c     11.89750
_cell_angle_alpha  82.74180
_cell_angle_beta   82.74180
_cell_angle_gamma  82.80012
_cell_volume       619.92691
_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 0.75529 0.75529 0.83840 1.00000
  K2 K 0.24471 0.24471 0.16160 1.00000
  B1 B 0.64657 0.64657 0.11728 1.00000
  B2 B 0.35343 0.35343 0.88272 1.00000
  B3 B 0.87803 0.87803 0.19847 1.00000
  B4 B 0.12197 0.12197 0.80153 1.00000
  B5 B 0.75025 0.56503 0.34434 1.00000
  B6 B 0.56503 0.75025 0.34434 1.00000
  B7 B 0.24975 0.43497 0.65566 1.00000
  B8 B 0.43497 0.24975 0.65566 1.00000
  B9 B 0.56641 0.56641 0.26060 1.00000
  B10 B 0.43359 0.43359 0.73940 1.00000
  B11 B 0.88037 0.69546 0.11345 1.00000
  B12 B 0.69546 0.88037 0.11345 1.00000
  B13 B 0.11963 0.30454 0.88655 1.00000
  B14 B 0.30454 0.11963 0.88655 1.00000
  B15 B 0.94340 0.64426 0.25347 1.00000
  B16 B 0.64426 0.94340 0.25347 1.00000
  B17 B 0.05660 0.35574 0.74653 1.00000
  B18 B 0.35574 0.05660 0.74653 1.00000
  B19 B 0.79998 0.50140 0.20377 1.00000
  B20 B 0.50140 0.79998 0.20377 1.00000
  B21 B 0.20002 0.49860 0.79623 1.00000
  B22 B 0.49860 0.20002 0.79623 1.00000
  H1 H 0.95857 0.95857 0.40602 1.00000
  H2 H 0.04143 0.04143 0.59398 1.00000
  H3 H 0.70781 0.70781 0.55133 1.00000
  H4 H 0.29219 0.29219 0.44867 1.00000
  H5 H 0.59057 0.59057 0.03884 1.00000
  H6 H 0.40943 0.40943 0.96116 1.00000
  H7 H 0.98796 0.98796 0.18924 1.00000
  H8 H 0.01204 0.01204 0.81076 1.00000
  H9 H 0.77600 0.46810 0.43056 1.00000
  H10 H 0.46810 0.77600 0.43056 1.00000
  H11 H 0.22400 0.53190 0.56944 1.00000
  H12 H 0.53190 0.22400 0.56944 1.00000
  H13 H 0.45568 0.45568 0.28541 1.00000
  H14 H 0.54432 0.54432 0.71459 1.00000
  H15 H 0.99519 0.67868 0.03290 1.00000
  H16 H 0.67868 0.99519 0.03290 1.00000
  H17 H 0.00481 0.32132 0.96710 1.00000
  H18 H 0.32132 0.00481 0.96710 1.00000
  H19 H 0.09626 0.60258 0.28084 1.00000
  H20 H 0.60258 0.09626 0.28084 1.00000
  H21 H 0.90374 0.39742 0.71916 1.00000
  H22 H 0.39742 0.90374 0.71916 1.00000
  H23 H 0.85375 0.34400 0.18795 1.00000
  H24 H 0.34400 0.85375 0.18795 1.00000
  H25 H 0.14625 0.65600 0.81205 1.00000
  H26 H 0.65600 0.14625 0.81205 1.00000
  C1 C 0.79332 0.79332 0.33299 1.00000
  C2 C 0.20668 0.20668 0.66701 1.00000
  C3 C 0.81008 0.81008 0.53595 1.00000
  C4 C 0.18992 0.18992 0.46405 1.00000
  N1 N 0.86234 0.86234 0.42560 1.00000
  N2 N 0.13766 0.13766 0.57440 1.00000
  O1 O 0.86976 0.86976 0.61697 1.00000
  O2 O 0.13024 0.13024 0.38303 1.00000
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