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KC2N3

Alexandria ALEX

Alex-ID: agm005222601 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
KC2N3
Alex-ID
agm005222601
元素数
3
位点数
72
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,163.19
ų
晶胞参数 a
12.1386
Å
晶胞参数 b
3.8759
Å
晶胞参数 c
24.9150
Å
α 角
82.89
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
KC2N3
K
12.00 · 16.7%
C
24.00 · 33.3%
N
36.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3987
eV/atom
校正后总能量
-549.5972
eV
原始总能量
-549.5972
eV

电子结构

间接带隙
3.7044
eV
直接带隙
3.8494
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_298_spg14

分解产物

KC2N3

计算时间

2023-04-28 12:37:21.383821

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: agm005222601).

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 agm005222601
data_agm005222601
_cell_length_a     12.13863
_cell_length_b     3.87590
_cell_length_c     24.91496
_cell_angle_alpha  82.89210
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1163.19406
_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 0.65213 0.60192 0.48678 1.00000
  K2 K 0.00804 0.88654 0.75740 1.00000
  K3 K 0.41523 0.63292 0.90186 1.00000
  K4 K 0.58477 0.36708 0.09814 1.00000
  K5 K 0.49196 0.88654 0.25740 1.00000
  K6 K 0.08477 0.63292 0.40186 1.00000
  K7 K 0.84787 0.60192 0.98678 1.00000
  K8 K 0.15213 0.39808 0.01322 1.00000
  K9 K 0.34787 0.39808 0.51322 1.00000
  K10 K 0.50804 0.11346 0.74260 1.00000
  K11 K 0.91523 0.36708 0.59814 1.00000
  K12 K 0.99196 0.11346 0.24260 1.00000
  C1 C 0.48717 0.05803 0.40354 1.00000
  C2 C 0.23529 0.28774 0.29408 1.00000
  C3 C 0.31657 0.75294 0.12107 1.00000
  C4 C 0.51283 0.94197 0.59646 1.00000
  C5 C 0.13625 0.73652 0.14903 1.00000
  C6 C 0.63155 0.05474 0.96658 1.00000
  C7 C 0.36845 0.94526 0.03342 1.00000
  C8 C 0.22666 0.53534 0.70791 1.00000
  C9 C 0.98717 0.94197 0.09646 1.00000
  C10 C 0.77334 0.46466 0.29209 1.00000
  C11 C 0.27334 0.53534 0.20791 1.00000
  C12 C 0.18343 0.75294 0.62107 1.00000
  C13 C 0.86845 0.05474 0.46658 1.00000
  C14 C 0.68343 0.24706 0.87893 1.00000
  C15 C 0.76471 0.71226 0.70592 1.00000
  C16 C 0.86375 0.26348 0.85097 1.00000
  C17 C 0.73529 0.71226 0.20592 1.00000
  C18 C 0.63625 0.26348 0.35097 1.00000
  C19 C 0.81657 0.24706 0.37893 1.00000
  C20 C 0.01283 0.05803 0.90354 1.00000
  C21 C 0.26471 0.28774 0.79408 1.00000
  C22 C 0.72666 0.46466 0.79209 1.00000
  C23 C 0.13155 0.94526 0.53342 1.00000
  C24 C 0.36375 0.73652 0.64903 1.00000
  N1 N 0.47343 0.80366 0.64231 1.00000
  N2 N 0.14833 0.05194 0.48725 1.00000
  N3 N 0.64833 0.94806 0.01275 1.00000
  N4 N 0.52657 0.19634 0.35769 1.00000
  N5 N 0.85330 0.38106 0.32945 1.00000
  N6 N 0.35167 0.05194 0.98725 1.00000
  N7 N 0.85167 0.94806 0.51275 1.00000
  N8 N 0.16438 0.59371 0.19950 1.00000
  N9 N 0.82651 0.81440 0.67057 1.00000
  N10 N 0.17349 0.18560 0.32943 1.00000
  N11 N 0.32651 0.18560 0.82943 1.00000
  N12 N 0.30908 0.38434 0.25741 1.00000
  N13 N 0.33562 0.59371 0.69950 1.00000
  N14 N 0.67349 0.81440 0.17057 1.00000
  N15 N 0.79114 0.18754 0.89232 1.00000
  N16 N 0.60345 0.17066 0.91746 1.00000
  N17 N 0.10345 0.82934 0.58254 1.00000
  N18 N 0.89655 0.17066 0.41746 1.00000
  N19 N 0.39655 0.82934 0.08254 1.00000
  N20 N 0.83562 0.40629 0.80050 1.00000
  N21 N 0.66438 0.40629 0.30050 1.00000
  N22 N 0.69092 0.61566 0.74259 1.00000
  N23 N 0.35330 0.61894 0.17055 1.00000
  N24 N 0.29114 0.81246 0.60768 1.00000
  N25 N 0.44226 0.93040 0.44355 1.00000
  N26 N 0.80908 0.61566 0.24259 1.00000
  N27 N 0.70886 0.18754 0.39232 1.00000
  N28 N 0.64670 0.38106 0.82945 1.00000
  N29 N 0.02657 0.80366 0.14231 1.00000
  N30 N 0.05774 0.93040 0.94355 1.00000
  N31 N 0.19092 0.38434 0.75741 1.00000
  N32 N 0.55774 0.06960 0.55645 1.00000
  N33 N 0.20886 0.81246 0.10768 1.00000
  N34 N 0.97343 0.19634 0.85769 1.00000
  N35 N 0.94226 0.06960 0.05645 1.00000
  N36 N 0.14670 0.61894 0.67055 1.00000
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