K2CeH4N5O17
Alexandria ALEXAlex-ID: agm006301899 · 空间群: Fdd2 (#43)
基础信息
化学式
K2CeH4N5O17
Alex-ID
agm006301899
元素数
5
位点数
58
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
770.68
ų
晶胞参数 a
12.4810
Å
晶胞参数 b
12.2425
Å
晶胞参数 c
8.4536
Å
α 角
71.53
°
β 角
68.49
°
γ 角
39.97
°
组成
元素组成（原子分数）
组成信息
化学式
K2CeH4N5O17
K
4.00 · 6.9%
Ce
2.00 · 3.4%
H
8.00 · 13.8%
N
10.00 · 17.2%
O
34.00 · 58.6%
能量与稳定性
凸包上方能量
0.0234
eV/atom
形成能
-1.4964
eV/atom
校正后总能量
-377.0901
eV
原始总能量
-353.2123
eV
电子结构
间接带隙
0.0019
eV
直接带隙
0.0019
eV
费米能级态密度
17.3830
总磁矩
2.0069
μB
其他信息
原型 ID
AB2C4D5E17_0_spg43
分解产物
K2Ce(NO3)6 N2O CeO2 KNO3 H2O
计算时间
2025-02-02 06:18:20
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: agm006301899).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006301899
data_agm006301899
_cell_length_a 12.48104
_cell_length_b 12.24248
_cell_length_c 8.45365
_cell_angle_alpha 71.53265
_cell_angle_beta 68.49332
_cell_angle_gamma 39.97403
_cell_volume 770.67894
_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 0.97258 0.32391 0.05664 1.00000
K2 K 0.05664 0.64686 0.97258 1.00000
K3 K 0.60314 0.19336 0.92609 1.00000
K4 K 0.92609 0.27742 0.60314 1.00000
Ce1 Ce 0.49942 0.00058 0.49942 1.00000
Ce2 Ce 0.24942 0.75058 0.24942 1.00000
H1 H 0.36279 0.84323 0.72072 1.00000
H2 H 0.72072 0.07326 0.36279 1.00000
H3 H 0.17674 0.52928 0.40677 1.00000
H4 H 0.40677 0.88721 0.17674 1.00000
H5 H 0.38906 0.82871 0.53195 1.00000
H6 H 0.53195 0.25028 0.38906 1.00000
H7 H 0.99972 0.71805 0.42129 1.00000
H8 H 0.42129 0.86094 0.99972 1.00000
N1 N 0.68799 0.79447 0.18871 1.00000
N2 N 0.18871 0.32884 0.68799 1.00000
N3 N 0.92116 0.06129 0.45553 1.00000
N4 N 0.45553 0.56201 0.92116 1.00000
N5 N 0.69123 0.66068 0.72052 1.00000
N6 N 0.72052 0.92757 0.69123 1.00000
N7 N 0.32243 0.52948 0.58932 1.00000
N8 N 0.58932 0.55877 0.32243 1.00000
N9 N 0.24743 0.25257 0.24743 1.00000
N10 N 0.99743 0.00257 0.99743 1.00000
O1 O 0.54002 0.86304 0.27177 1.00000
O2 O 0.27177 0.32517 0.54002 1.00000
O3 O 0.92483 0.97823 0.38696 1.00000
O4 O 0.38696 0.70998 0.92483 1.00000
O5 O 0.74365 0.83410 0.23076 1.00000
O6 O 0.23076 0.19150 0.74365 1.00000
O7 O 0.05850 0.01924 0.41590 1.00000
O8 O 0.41590 0.50635 0.05850 1.00000
O9 O 0.77169 0.69642 0.07483 1.00000
O10 O 0.07483 0.45705 0.77169 1.00000
O11 O 0.79295 0.17517 0.55358 1.00000
O12 O 0.55358 0.47831 0.79295 1.00000
O13 O 0.72703 0.65993 0.55902 1.00000
O14 O 0.55902 0.05402 0.72703 1.00000
O15 O 0.19598 0.69098 0.59007 1.00000
O16 O 0.59007 0.52297 0.19598 1.00000
O17 O 0.57021 0.80698 0.78494 1.00000
O18 O 0.78494 0.83786 0.57021 1.00000
O19 O 0.41214 0.46506 0.44302 1.00000
O20 O 0.44302 0.67979 0.41214 1.00000
O21 O 0.76908 0.52588 0.81231 1.00000
O22 O 0.81231 0.89274 0.76908 1.00000
O23 O 0.35726 0.43769 0.72412 1.00000
O24 O 0.72412 0.48092 0.35726 1.00000
O25 O 0.38821 0.20204 0.21386 1.00000
O26 O 0.21386 0.19589 0.38821 1.00000
O27 O 0.05411 0.03614 0.04796 1.00000
O28 O 0.04796 0.86179 0.05411 1.00000
O29 O 0.14692 0.35308 0.14692 1.00000
O30 O 0.89692 0.10308 0.89692 1.00000
O31 O 0.34827 0.90565 0.60848 1.00000
O32 O 0.60848 0.13759 0.34827 1.00000
O33 O 0.11241 0.64152 0.34435 1.00000
O34 O 0.34435 0.90173 0.11241 1.00000
