K2Ce(NO3)6

Alexandria ALEX

Alex-ID: agm003273676 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2Ce(NO3)6

Alex-ID

agm003273676

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

762.17

Å³

晶胞参数 a

6.8164

晶胞参数 b

8.5273

晶胞参数 c

13.1164

α 角

91.41

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

4.00 · 7.4%

2.00 · 3.7%

12.00 · 22.2%

36.00 · 66.7%

能量与稳定性

凸包上方能量

0.0017

eV/atom

形成能

-1.4659

eV/atom

校正后总能量

-369.3619

原始总能量

-344.0794

电子结构

间接带隙

1.4832

直接带隙

1.4855

费米能级态密度

-0.0021

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C6D18_6_spg14

分解产物

K2Ce(NO3)6

计算时间

2022-04-06 10:13:26.592828

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: agm003273676).

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 agm003273676
data_agm003273676
_cell_length_a     6.81637
_cell_length_b     8.52729
_cell_length_c     13.11645
_cell_angle_alpha  91.40656
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       762.16600
_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 0.21853 0.96311 0.34222 1.00000
  K2 K 0.71853 0.53689 0.15778 1.00000
  K3 K 0.78147 0.03689 0.65778 1.00000
  K4 K 0.28147 0.46311 0.84222 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  N1 N 0.72358 0.78818 0.88488 1.00000
  N2 N 0.23151 0.54244 0.31957 1.00000
  N3 N 0.74668 0.78065 0.45351 1.00000
  N4 N 0.77642 0.28818 0.38488 1.00000
  N5 N 0.73151 0.95756 0.18043 1.00000
  N6 N 0.24668 0.71935 0.04649 1.00000
  N7 N 0.76849 0.45756 0.68043 1.00000
  N8 N 0.25332 0.21935 0.54649 1.00000
  N9 N 0.75332 0.28065 0.95351 1.00000
  N10 N 0.27642 0.21182 0.11512 1.00000
  N11 N 0.22358 0.71182 0.61512 1.00000
  N12 N 0.26849 0.04244 0.81957 1.00000
  O1 O 0.64141 0.39266 0.94290 1.00000
  O2 O 0.28426 0.93007 0.88133 1.00000
  O3 O 0.90642 0.29256 0.01101 1.00000
  O4 O 0.28880 0.18854 0.01839 1.00000
  O5 O 0.14141 0.10734 0.55710 1.00000
  O6 O 0.11740 0.13249 0.83343 1.00000
  O7 O 0.61740 0.36751 0.66657 1.00000
  O8 O 0.38661 0.30024 0.16288 1.00000
  O9 O 0.78880 0.31146 0.48161 1.00000
  O10 O 0.59358 0.79256 0.51101 1.00000
  O11 O 0.36148 0.63486 0.65928 1.00000
  O12 O 0.40642 0.20744 0.48899 1.00000
  O13 O 0.11141 0.56575 0.25146 1.00000
  O14 O 0.88859 0.43425 0.74854 1.00000
  O15 O 0.61141 0.93425 0.24854 1.00000
  O16 O 0.38260 0.63249 0.33343 1.00000
  O17 O 0.35859 0.60734 0.05710 1.00000
  O18 O 0.88260 0.86751 0.16657 1.00000
  O19 O 0.88661 0.19976 0.33712 1.00000
  O20 O 0.11339 0.80024 0.66288 1.00000
  O21 O 0.72580 0.14668 0.91002 1.00000
  O22 O 0.21120 0.68854 0.51839 1.00000
  O23 O 0.78426 0.56993 0.61867 1.00000
  O24 O 0.21574 0.43007 0.38133 1.00000
  O25 O 0.86148 0.86514 0.84072 1.00000
  O26 O 0.61339 0.69976 0.83712 1.00000
  O27 O 0.77420 0.64668 0.41002 1.00000
  O28 O 0.85859 0.89266 0.44290 1.00000
  O29 O 0.09358 0.70744 0.98899 1.00000
  O30 O 0.63852 0.36514 0.34072 1.00000
  O31 O 0.22580 0.35332 0.58998 1.00000
  O32 O 0.71574 0.06993 0.11867 1.00000
  O33 O 0.71120 0.81146 0.98161 1.00000
  O34 O 0.38859 0.06575 0.75146 1.00000
  O35 O 0.13852 0.13486 0.15928 1.00000
  O36 O 0.27420 0.85332 0.08998 1.00000

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