K2Co(NO3)4

Alexandria ALEX

Alex-ID: agm020161465 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2Co(NO3)4

Alex-ID

agm020161465

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

597.29

Å³

晶胞参数 a

7.3993

晶胞参数 b

8.2485

晶胞参数 c

9.7949

α 角

90.00

β 角

92.39

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2Co(NO3)4

4.00 · 10.5%

2.00 · 5.3%

8.00 · 21.1%

24.00 · 63.2%

能量与稳定性

凸包上方能量

0.0089

eV/atom

形成能

-1.2846

eV/atom

校正后总能量

-250.0891

原始总能量

-229.4862

电子结构

间接带隙

2.7899

直接带隙

2.7905

费米能级态密度

0.0000

总磁矩

5.9101

μB

其他信息

原型 ID

AB2C4D12_33_spg14

分解产物

K2Co(NO3)4

计算时间

2024-12-11 05:59:40

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: agm020161465).

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 agm020161465
data_agm020161465
_cell_length_a     7.39929
_cell_length_b     8.24852
_cell_length_c     9.79486
_cell_angle_alpha  90.00000
_cell_angle_beta   92.39260
_cell_angle_gamma  90.00000
_cell_volume       597.29022
_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 0.78760 0.94885 0.12213 1.00000
  K2 K 0.21240 0.44885 0.37787 1.00000
  K3 K 0.21240 0.05115 0.87787 1.00000
  K4 K 0.78760 0.55115 0.62213 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  N1 N 0.67358 0.90871 0.76819 1.00000
  N2 N 0.32642 0.40871 0.73181 1.00000
  N3 N 0.32642 0.09129 0.23181 1.00000
  N4 N 0.67358 0.59129 0.26819 1.00000
  N5 N 0.23366 0.81173 0.53947 1.00000
  N6 N 0.76634 0.31173 0.96053 1.00000
  N7 N 0.76634 0.18827 0.46053 1.00000
  N8 N 0.23366 0.68827 0.03947 1.00000
  O1 O 0.65785 0.86808 0.63970 1.00000
  O2 O 0.34215 0.36808 0.86030 1.00000
  O3 O 0.34215 0.13192 0.36030 1.00000
  O4 O 0.65785 0.63192 0.13970 1.00000
  O5 O 0.57715 0.01927 0.81331 1.00000
  O6 O 0.42285 0.51927 0.68669 1.00000
  O7 O 0.42285 0.98073 0.18669 1.00000
  O8 O 0.57715 0.48073 0.31331 1.00000
  O9 O 0.78769 0.83259 0.84183 1.00000
  O10 O 0.21231 0.33259 0.65817 1.00000
  O11 O 0.21231 0.16741 0.15817 1.00000
  O12 O 0.78769 0.66741 0.34183 1.00000
  O13 O 0.26046 0.94259 0.60869 1.00000
  O14 O 0.73954 0.44259 0.89131 1.00000
  O15 O 0.73954 0.05741 0.39131 1.00000
  O16 O 0.26046 0.55741 0.10869 1.00000
  O17 O 0.10680 0.71845 0.55946 1.00000
  O18 O 0.89320 0.21845 0.94054 1.00000
  O19 O 0.89320 0.28155 0.44054 1.00000
  O20 O 0.10680 0.78155 0.05946 1.00000
  O21 O 0.34862 0.78400 0.44707 1.00000
  O22 O 0.65138 0.28400 0.05293 1.00000
  O23 O 0.65138 0.21600 0.55293 1.00000
  O24 O 0.34862 0.71600 0.94707 1.00000

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