K2Ce(NO3)6

Alexandria ALEX

Alex-ID: agm003273677 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

K2Ce(NO3)6

Alex-ID

agm003273677

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

1,155.62

Å³

晶胞参数 a

6.7676

晶胞参数 b

14.0419

晶胞参数 c

14.0419

α 角

120.00

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

K2Ce(NO3)6

6.00 · 7.4%

3.00 · 3.7%

18.00 · 22.2%

54.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4676

eV/atom

校正后总能量

-554.1790

原始总能量

-516.2554

电子结构

间接带隙

1.4445

直接带隙

1.4452

费米能级态密度

-0.0037

总磁矩

0.3365

μB

其他信息

原型 ID

AB2C6D18_5_spg147

分解产物

K2Ce(NO3)6

计算时间

2022-05-15 06:47:12.135104

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: agm003273677).

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 agm003273677
data_agm003273677
_cell_length_a     6.76761
_cell_length_b     14.04186
_cell_length_c     14.04186
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1155.62051
_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 0.78963 0.32053 0.00702 1.00000
  K2 K 0.21037 0.00702 0.68649 1.00000
  K3 K 0.78963 0.68649 0.67947 1.00000
  K4 K 0.21037 0.67947 0.99298 1.00000
  K5 K 0.78963 0.99298 0.31351 1.00000
  K6 K 0.21037 0.31351 0.32053 1.00000
  Ce1 Ce 0.51378 0.33333 0.66667 1.00000
  Ce2 Ce 0.48622 0.66667 0.33333 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  N1 N 0.77783 0.20614 0.73282 1.00000
  N2 N 0.25429 0.39194 0.86231 1.00000
  N3 N 0.26770 0.82533 0.83121 1.00000
  N4 N 0.73230 0.17467 0.16879 1.00000
  N5 N 0.74571 0.86231 0.47038 1.00000
  N6 N 0.26770 0.00589 0.17467 1.00000
  N7 N 0.77783 0.52668 0.79386 1.00000
  N8 N 0.26770 0.16879 0.99411 1.00000
  N9 N 0.74571 0.60806 0.13769 1.00000
  N10 N 0.25429 0.13769 0.52962 1.00000
  N11 N 0.22217 0.73282 0.52668 1.00000
  N12 N 0.25429 0.47038 0.60806 1.00000
  N13 N 0.77783 0.26718 0.47332 1.00000
  N14 N 0.74571 0.52962 0.39194 1.00000
  N15 N 0.22217 0.79386 0.26718 1.00000
  N16 N 0.22217 0.47332 0.20614 1.00000
  N17 N 0.73230 0.83121 0.00589 1.00000
  N18 N 0.73230 0.99411 0.82533 1.00000
  O1 O 0.71438 0.06523 0.92772 1.00000
  O2 O 0.88302 0.19908 0.12827 1.00000
  O3 O 0.37302 0.73991 0.20877 1.00000
  O4 O 0.61670 0.76752 0.01256 1.00000
  O5 O 0.37302 0.79123 0.53114 1.00000
  O6 O 0.39430 0.13186 0.58879 1.00000
  O7 O 0.23426 0.46521 0.69598 1.00000
  O8 O 0.60570 0.58879 0.45693 1.00000
  O9 O 0.71438 0.86249 0.93477 1.00000
  O10 O 0.19896 0.56312 0.20582 1.00000
  O11 O 0.80104 0.20582 0.64270 1.00000
  O12 O 0.11698 0.07081 0.19908 1.00000
  O13 O 0.37302 0.46886 0.26009 1.00000
  O14 O 0.38330 0.75495 0.76752 1.00000
  O15 O 0.76574 0.53479 0.30402 1.00000
  O16 O 0.14710 0.52765 0.58619 1.00000
  O17 O 0.28562 0.13751 0.06523 1.00000
  O18 O 0.38330 0.23248 0.98744 1.00000
  O19 O 0.10807 0.76478 0.60548 1.00000
  O20 O 0.39430 0.41121 0.54307 1.00000
  O21 O 0.76574 0.76923 0.46521 1.00000
  O22 O 0.10807 0.39452 0.15930 1.00000
  O23 O 0.10807 0.84070 0.23522 1.00000
  O24 O 0.38330 0.01256 0.24505 1.00000
  O25 O 0.19896 0.79418 0.35730 1.00000
  O26 O 0.85290 0.47235 0.41381 1.00000
  O27 O 0.60570 0.54307 0.13186 1.00000
  O28 O 0.62698 0.53114 0.73991 1.00000
  O29 O 0.71438 0.07228 0.13751 1.00000
  O30 O 0.85290 0.58619 0.05854 1.00000
  O31 O 0.89193 0.23522 0.39452 1.00000
  O32 O 0.61670 0.98744 0.75495 1.00000
  O33 O 0.14710 0.05854 0.47235 1.00000
  O34 O 0.28562 0.92772 0.86249 1.00000
  O35 O 0.89193 0.60548 0.84070 1.00000
  O36 O 0.80104 0.43688 0.79418 1.00000
  O37 O 0.60570 0.86814 0.41121 1.00000
  O38 O 0.89193 0.15930 0.76478 1.00000
  O39 O 0.28562 0.93477 0.07228 1.00000
  O40 O 0.62698 0.26009 0.79123 1.00000
  O41 O 0.76574 0.69598 0.23077 1.00000
  O42 O 0.23426 0.23077 0.53479 1.00000
  O43 O 0.80104 0.35730 0.56312 1.00000
  O44 O 0.39430 0.45693 0.86814 1.00000
  O45 O 0.23426 0.30402 0.76923 1.00000
  O46 O 0.88302 0.92919 0.80092 1.00000
  O47 O 0.62698 0.20877 0.46886 1.00000
  O48 O 0.14710 0.41381 0.94146 1.00000
  O49 O 0.61670 0.24505 0.23248 1.00000
  O50 O 0.19896 0.64270 0.43688 1.00000
  O51 O 0.11698 0.80092 0.87173 1.00000
  O52 O 0.85290 0.94146 0.52765 1.00000
  O53 O 0.11698 0.12827 0.92919 1.00000
  O54 O 0.88302 0.87173 0.07081 1.00000

获取直接链接