K3Fe(CN)6

Alexandria ALEX

Alex-ID: agm005262491 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K3Fe(CN)6

Alex-ID

agm005262491

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,217.32

Å³

晶胞参数 a

8.4380

晶胞参数 b

10.5383

晶胞参数 c

14.3337

α 角

90.00

β 角

107.24

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3Fe(CN)6

12.00 · 18.8%

4.00 · 6.3%

24.00 · 37.5%

能量与稳定性

凸包上方能量

0.1253

eV/atom

形成能

-0.2591

eV/atom

校正后总能量

-475.8904

原始总能量

-475.8904

电子结构

间接带隙

0.0062

直接带隙

0.0130

费米能级态密度

43.7880

总磁矩

4.0000

μB

其他信息

原型 ID

AB3C6D6_26_spg14

分解产物

K2CN2 KC2N3 FeN C

计算时间

2024-10-04 08:05:46

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: agm005262491).

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 agm005262491
data_agm005262491
_cell_length_a     8.43796
_cell_length_b     10.53825
_cell_length_c     14.33368
_cell_angle_alpha  90.00000
_cell_angle_beta   107.23750
_cell_angle_gamma  90.00000
_cell_volume       1217.32250
_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 0.99765 0.48997 0.74593 1.00000
  K2 K 0.49765 0.01003 0.24593 1.00000
  K3 K 0.00235 0.51003 0.25407 1.00000
  K4 K 0.50235 0.98997 0.75407 1.00000
  K5 K 0.62511 0.76310 0.00067 1.00000
  K6 K 0.12511 0.73690 0.50067 1.00000
  K7 K 0.37489 0.23690 0.99933 1.00000
  K8 K 0.87489 0.26310 0.49933 1.00000
  K9 K 0.87635 0.28847 0.99967 1.00000
  K10 K 0.37635 0.21153 0.49967 1.00000
  K11 K 0.12365 0.71153 0.00033 1.00000
  K12 K 0.62365 0.78847 0.50033 1.00000
  Fe1 Fe 0.49869 0.49006 0.74784 1.00000
  Fe2 Fe 0.99869 0.00994 0.24784 1.00000
  Fe3 Fe 0.50131 0.50994 0.25216 1.00000
  Fe4 Fe 0.00131 0.99006 0.75216 1.00000
  C1 C 0.52649 0.32739 0.80909 1.00000
  C2 C 0.02649 0.17261 0.30909 1.00000
  C3 C 0.47351 0.67261 0.19091 1.00000
  C4 C 0.97351 0.82739 0.69091 1.00000
  C5 C 0.70434 0.54071 0.83869 1.00000
  C6 C 0.20434 0.95929 0.33869 1.00000
  C7 C 0.29566 0.45929 0.16131 1.00000
  C8 C 0.79566 0.04071 0.66131 1.00000
  C9 C 0.38492 0.54567 0.83790 1.00000
  C10 C 0.88492 0.95433 0.33790 1.00000
  C11 C 0.61508 0.45433 0.16210 1.00000
  C12 C 0.11508 0.04567 0.66210 1.00000
  C13 C 0.47239 0.65370 0.68770 1.00000
  C14 C 0.97239 0.84630 0.18770 1.00000
  C15 C 0.52761 0.34630 0.31230 1.00000
  C16 C 0.02761 0.15370 0.81230 1.00000
  C17 C 0.29353 0.43703 0.65762 1.00000
  C18 C 0.79353 0.06297 0.15762 1.00000
  C19 C 0.70647 0.56297 0.34238 1.00000
  C20 C 0.20647 0.93703 0.84238 1.00000
  C21 C 0.61242 0.43149 0.65874 1.00000
  C22 C 0.11242 0.06851 0.15874 1.00000
  C23 C 0.38758 0.56851 0.34126 1.00000
  C24 C 0.88758 0.93149 0.84126 1.00000
  N1 N 0.54663 0.22892 0.84987 1.00000
  N2 N 0.04663 0.27108 0.34987 1.00000
  N3 N 0.45337 0.77108 0.15013 1.00000
  N4 N 0.95337 0.72892 0.65013 1.00000
  N5 N 0.83281 0.56878 0.89457 1.00000
  N6 N 0.33281 0.93122 0.39457 1.00000
  N7 N 0.16719 0.43122 0.10543 1.00000
  N8 N 0.66719 0.06878 0.60543 1.00000
  N9 N 0.31329 0.57837 0.89294 1.00000
  N10 N 0.81329 0.92163 0.39294 1.00000
  N11 N 0.68671 0.42163 0.10706 1.00000
  N12 N 0.18671 0.07837 0.60706 1.00000
  N13 N 0.45442 0.75371 0.64919 1.00000
  N14 N 0.95442 0.74629 0.14919 1.00000
  N15 N 0.54558 0.24629 0.35081 1.00000
  N16 N 0.04558 0.25371 0.85081 1.00000
  N17 N 0.16564 0.40428 0.60355 1.00000
  N18 N 0.66564 0.09572 0.10355 1.00000
  N19 N 0.83436 0.59572 0.39645 1.00000
  N20 N 0.33436 0.90428 0.89645 1.00000
  N21 N 0.68511 0.39418 0.60560 1.00000
  N22 N 0.18511 0.10582 0.10560 1.00000
  N23 N 0.31489 0.60582 0.39440 1.00000
  N24 N 0.81489 0.89418 0.89440 1.00000

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