K3Cu(NO3)5
Alexandria ALEXAlex-ID: agm005287535 · 空间群: P2_1/c (#14)
基础信息
化学式
K3Cu(NO3)5
Alex-ID
agm005287535
元素数
4
位点数
96
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,459.77
ų
晶胞参数 a
14.4717
Å
晶胞参数 b
8.3936
Å
晶胞参数 c
12.0177
Å
α 角
89.77
°
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
K3Cu(NO3)5
K
12.00 · 12.5%
Cu
4.00 · 4.2%
N
20.00 · 20.8%
O
60.00 · 62.5%
能量与稳定性
凸包上方能量
0.0077
eV/atom
形成能
-1.2748
eV/atom
校正后总能量
-608.7906
eV
原始总能量
-566.6532
eV
电子结构
间接带隙
0.8114
eV
直接带隙
0.8152
eV
费米能级态密度
-1.5733
总磁矩
3.7804
μB
其他信息
原型 ID
AB3C5D15_7_spg14
分解产物
K2Cu(NO3)4 KNO3
计算时间
2023-05-02 01:16:24.095908
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: agm005287535).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005287535
data_agm005287535
_cell_length_a 14.47167
_cell_length_b 8.39362
_cell_length_c 12.01766
_cell_angle_alpha 89.76630
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1459.76965
_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 0.52455 0.72349 0.04753 1.00000
K2 K 0.04104 0.73842 0.96440 1.00000
K3 K 0.97545 0.72349 0.54753 1.00000
K4 K 0.54104 0.26158 0.53560 1.00000
K5 K 0.77349 0.60181 0.28537 1.00000
K6 K 0.45896 0.73842 0.46440 1.00000
K7 K 0.22651 0.39819 0.71463 1.00000
K8 K 0.72651 0.60181 0.78537 1.00000
K9 K 0.02455 0.27651 0.45247 1.00000
K10 K 0.47545 0.27651 0.95247 1.00000
K11 K 0.95896 0.26158 0.03560 1.00000
K12 K 0.27349 0.39819 0.21463 1.00000
Cu1 Cu 0.77229 0.07349 0.67943 1.00000
Cu2 Cu 0.22771 0.92651 0.32057 1.00000
Cu3 Cu 0.72771 0.07349 0.17943 1.00000
Cu4 Cu 0.27229 0.92651 0.82057 1.00000
N1 N 0.20657 0.14974 0.96922 1.00000
N2 N 0.79910 0.34279 0.54936 1.00000
N3 N 0.70657 0.85026 0.53078 1.00000
N4 N 0.36639 0.96845 0.16899 1.00000
N5 N 0.70090 0.34279 0.04936 1.00000
N6 N 0.13361 0.96845 0.66899 1.00000
N7 N 0.29910 0.65721 0.95064 1.00000
N8 N 0.92325 0.02803 0.80072 1.00000
N9 N 0.79343 0.85026 0.03078 1.00000
N10 N 0.86639 0.03155 0.33101 1.00000
N11 N 0.42325 0.97197 0.69928 1.00000
N12 N 0.98577 0.46514 0.75378 1.00000
N13 N 0.57675 0.02803 0.30072 1.00000
N14 N 0.63361 0.03155 0.83101 1.00000
N15 N 0.07675 0.97197 0.19928 1.00000
N16 N 0.20090 0.65721 0.45064 1.00000
N17 N 0.51423 0.46514 0.25378 1.00000
N18 N 0.29343 0.14974 0.46922 1.00000
N19 N 0.48577 0.53486 0.74622 1.00000
N20 N 0.01423 0.53486 0.24622 1.00000
O1 O 0.48861 0.95982 0.63231 1.00000
O2 O 0.84307 0.21185 0.57549 1.00000
O3 O 0.90662 0.52563 0.73865 1.00000
O4 O 0.85921 0.13812 0.80119 1.00000
O5 O 0.64079 0.13812 0.30119 1.00000
O6 O 0.98165 0.55181 0.14859 1.00000
O7 O 0.84287 0.78838 0.95806 1.00000
O8 O 0.51835 0.55181 0.64859 1.00000
O9 O 0.83736 0.43469 0.48211 1.00000
O10 O 0.34307 0.78815 0.92451 1.00000
O11 O 0.58478 0.91578 0.23324 1.00000
O12 O 0.98861 0.04018 0.86769 1.00000
O13 O 0.46565 0.42457 0.17028 1.00000
O14 O 0.09338 0.47437 0.26135 1.00000
O15 O 0.59338 0.52563 0.23865 1.00000
O16 O 0.27829 0.63097 0.40730 1.00000
O17 O 0.80143 0.94278 0.28691 1.00000
O18 O 0.62762 0.17393 0.80017 1.00000
O19 O 0.48165 0.44819 0.35141 1.00000
O20 O 0.30754 0.99938 0.44510 1.00000
O21 O 0.22171 0.63097 0.90730 1.00000
O22 O 0.41835 0.03017 0.09857 1.00000
O23 O 0.08478 0.08422 0.26676 1.00000
O24 O 0.40662 0.47437 0.76135 1.00000
O25 O 0.72171 0.36903 0.59270 1.00000
O26 O 0.96565 0.57543 0.32972 1.00000
O27 O 0.76940 0.77693 0.58119 1.00000
O28 O 0.41522 0.08422 0.76676 1.00000
O29 O 0.69246 0.00062 0.55490 1.00000
O30 O 0.01139 0.95982 0.13231 1.00000
O31 O 0.19857 0.05722 0.71309 1.00000
O32 O 0.01835 0.44819 0.85141 1.00000
O33 O 0.15693 0.78815 0.42451 1.00000
O34 O 0.15713 0.21162 0.04194 1.00000
O35 O 0.73060 0.77693 0.08119 1.00000
O36 O 0.66264 0.43469 0.98211 1.00000
O37 O 0.19246 0.99938 0.94510 1.00000
O38 O 0.80754 0.00062 0.05490 1.00000
O39 O 0.23060 0.22307 0.41881 1.00000
O40 O 0.77829 0.36903 0.09270 1.00000
O41 O 0.91522 0.91578 0.73324 1.00000
O42 O 0.91835 0.96983 0.40143 1.00000
O43 O 0.26940 0.22307 0.91881 1.00000
O44 O 0.12762 0.82607 0.69983 1.00000
O45 O 0.87238 0.17393 0.30017 1.00000
O46 O 0.34287 0.21162 0.54194 1.00000
O47 O 0.16264 0.56531 0.51789 1.00000
O48 O 0.35921 0.86188 0.69881 1.00000
O49 O 0.08165 0.03017 0.59857 1.00000
O50 O 0.14079 0.86188 0.19881 1.00000
O51 O 0.65713 0.78838 0.45806 1.00000
O52 O 0.37238 0.82607 0.19983 1.00000
O53 O 0.65693 0.21185 0.07549 1.00000
O54 O 0.58165 0.96983 0.90143 1.00000
O55 O 0.53435 0.57543 0.82972 1.00000
O56 O 0.51139 0.04018 0.36769 1.00000
O57 O 0.30143 0.05722 0.21309 1.00000
O58 O 0.33736 0.56531 0.01789 1.00000
O59 O 0.03435 0.42457 0.67028 1.00000
O60 O 0.69857 0.94278 0.78691 1.00000
