K3WC4N4OF

Alexandria ALEX

Alex-ID: agm005276778 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K3WC4N4OF

Alex-ID

agm005276778

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

576.31

Å³

晶胞参数 a

8.0654

晶胞参数 b

8.2643

晶胞参数 c

8.8143

α 角

93.62

β 角

100.15

γ 角

92.44

组成

元素组成（原子分数）

组成信息

化学式

K3WC4N4OF

6.00 · 21.4%

2.00 · 7.1%

8.00 · 28.6%

2.00 · 7.1%

能量与稳定性

凸包上方能量

0.2595

eV/atom

形成能

-0.7705

eV/atom

校正后总能量

-204.2608

原始总能量

-194.1542

电子结构

间接带隙

3.0923

直接带隙

3.0957

费米能级态密度

0.0000

总磁矩

0.0654

μB

其他信息

原型 ID

ABCD3E4F4_0_spg2

分解产物

W2N3 KC2N3 K2CN2 KCNO KF C

计算时间

2023-05-11 05:41:56.672805

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: agm005276778).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005276778
data_agm005276778
_cell_length_a     8.06545
_cell_length_b     8.26434
_cell_length_c     8.81429
_cell_angle_alpha  93.62005
_cell_angle_beta   100.14844
_cell_angle_gamma  92.43971
_cell_volume       576.31348
_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 0.70364 0.33385 0.50860 1.00000
  K2 K 0.29636 0.66615 0.49140 1.00000
  K3 K 0.79559 0.15871 0.99911 1.00000
  K4 K 0.20441 0.84129 0.00089 1.00000
  K5 K 0.26058 0.26509 0.76682 1.00000
  K6 K 0.73942 0.73491 0.23318 1.00000
  W1 W 0.25520 0.24911 0.27471 1.00000
  W2 W 0.74480 0.75089 0.72529 1.00000
  C1 C 0.65399 0.52932 0.81579 1.00000
  C2 C 0.01691 0.36546 0.27807 1.00000
  C3 C 0.34601 0.47068 0.18421 1.00000
  C4 C 0.47397 0.11849 0.22850 1.00000
  C5 C 0.52603 0.88151 0.77150 1.00000
  C6 C 0.86010 0.98590 0.68460 1.00000
  C7 C 0.98309 0.63454 0.72193 1.00000
  C8 C 0.13990 0.01410 0.31540 1.00000
  N1 N 0.88936 0.42921 0.27940 1.00000
  N2 N 0.39155 0.59809 0.14941 1.00000
  N3 N 0.08098 0.88319 0.32517 1.00000
  N4 N 0.91902 0.11681 0.67483 1.00000
  N5 N 0.59184 0.04638 0.20816 1.00000
  N6 N 0.60845 0.40191 0.85059 1.00000
  N7 N 0.40816 0.95362 0.79184 1.00000
  N8 N 0.11064 0.57079 0.72060 1.00000
  O1 O 0.34548 0.31351 0.47126 1.00000
  O2 O 0.65452 0.68649 0.52874 1.00000
  F1 F 0.84827 0.82324 0.95325 1.00000
  F2 F 0.15173 0.17676 0.04675 1.00000

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