Cu7Se2(Cl3O4)2
Alexandria ALEXAlex-ID: agm005271899 · 空间群: P2_1/c (#14)
基础信息
化学式
Cu7Se2(Cl3O4)2
Alex-ID
agm005271899
元素数
4
位点数
92
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,605.70
ų
晶胞参数 a
14.7317
Å
晶胞参数 b
10.6062
Å
晶胞参数 c
11.2442
Å
α 角
66.06
°
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
Cu7Se2(Cl3O4)2
Cu
28.00 · 30.4%
Se
8.00 · 8.7%
Cl
24.00 · 26.1%
O
32.00 · 34.8%
能量与稳定性
凸包上方能量
0.0054
eV/atom
形成能
-0.9682
eV/atom
校正后总能量
-422.2353
eV
原始总能量
-399.7620
eV
电子结构
间接带隙
0.0698
eV
直接带隙
0.0698
eV
费米能级态密度
28.0794
总磁矩
10.7606
μB
其他信息
原型 ID
A2B6C7D8_2_spg14
分解产物
Cu5Se2(ClO4)2 CuCl2
计算时间
2023-05-04 16:56:14.566223
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: agm005271899).
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 agm005271899
data_agm005271899
_cell_length_a 14.73167
_cell_length_b 10.60625
_cell_length_c 11.24421
_cell_angle_alpha 66.05662
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1605.69746
_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
Cu1 Cu 0.62093 0.48085 0.74268 1.00000
Cu2 Cu 0.12093 0.01915 0.25732 1.00000
Cu3 Cu 0.37907 0.51915 0.25732 1.00000
Cu4 Cu 0.87907 0.98085 0.74268 1.00000
Cu5 Cu 0.71070 0.47423 0.99769 1.00000
Cu6 Cu 0.21070 0.02577 0.00231 1.00000
Cu7 Cu 0.28930 0.52577 0.00231 1.00000
Cu8 Cu 0.78930 0.97423 0.99769 1.00000
Cu9 Cu 0.82271 0.31273 0.86459 1.00000
Cu10 Cu 0.32271 0.18727 0.13541 1.00000
Cu11 Cu 0.17729 0.68727 0.13541 1.00000
Cu12 Cu 0.67729 0.81273 0.86459 1.00000
Cu13 Cu 0.80093 0.62481 0.69326 1.00000
Cu14 Cu 0.30093 0.87519 0.30674 1.00000
Cu15 Cu 0.19907 0.37519 0.30674 1.00000
Cu16 Cu 0.69907 0.12481 0.69326 1.00000
Cu17 Cu 0.56120 0.31909 0.35020 1.00000
Cu18 Cu 0.06120 0.18091 0.64980 1.00000
Cu19 Cu 0.43880 0.68091 0.64980 1.00000
Cu20 Cu 0.93880 0.81909 0.35020 1.00000
Cu21 Cu 0.50000 0.50000 0.50000 1.00000
Cu22 Cu 0.00000 0.00000 0.50000 1.00000
Cu23 Cu 0.56591 0.64844 0.20890 1.00000
Cu24 Cu 0.06591 0.85156 0.79110 1.00000
Cu25 Cu 0.43409 0.35156 0.79110 1.00000
Cu26 Cu 0.93409 0.14844 0.20890 1.00000
Cu27 Cu 0.50000 0.00000 0.50000 1.00000
Cu28 Cu 0.00000 0.50000 0.50000 1.00000
Se1 Se 0.62204 0.19117 0.99683 1.00000
Se2 Se 0.12204 0.30883 0.00317 1.00000
Se3 Se 0.37796 0.80883 0.00317 1.00000
Se4 Se 0.87796 0.69117 0.99683 1.00000
Se5 Se 0.36817 0.23615 0.53047 1.00000
Se6 Se 0.86817 0.26385 0.46953 1.00000
Se7 Se 0.63183 0.76385 0.46953 1.00000
Se8 Se 0.13183 0.73615 0.53047 1.00000
Cl1 Cl 0.67178 0.47949 0.20823 1.00000
Cl2 Cl 0.17178 0.02051 0.79177 1.00000
Cl3 Cl 0.32822 0.52051 0.79177 1.00000
Cl4 Cl 0.82822 0.97949 0.20823 1.00000
Cl5 Cl 0.87261 0.34797 0.08986 1.00000
Cl6 Cl 0.37261 0.15203 0.91014 1.00000
Cl7 Cl 0.12739 0.65203 0.91014 1.00000
Cl8 Cl 0.62739 0.84797 0.08986 1.00000
Cl9 Cl 0.62675 0.11385 0.38105 1.00000
Cl10 Cl 0.12675 0.38615 0.61895 1.00000
Cl11 Cl 0.37325 0.88615 0.61895 1.00000
Cl12 Cl 0.87325 0.61385 0.38105 1.00000
Cl13 Cl 0.84341 0.83518 0.56180 1.00000
Cl14 Cl 0.34341 0.66482 0.43820 1.00000
Cl15 Cl 0.15659 0.16482 0.43820 1.00000
Cl16 Cl 0.65659 0.33518 0.56180 1.00000
Cl17 Cl 0.92527 0.49262 0.75373 1.00000
Cl18 Cl 0.42527 0.00738 0.24627 1.00000
Cl19 Cl 0.07473 0.50738 0.24627 1.00000
Cl20 Cl 0.57473 0.99262 0.75373 1.00000
Cl21 Cl 0.57401 0.65011 0.88626 1.00000
Cl22 Cl 0.07401 0.84989 0.11374 1.00000
Cl23 Cl 0.42599 0.34989 0.11374 1.00000
Cl24 Cl 0.92599 0.15011 0.88626 1.00000
O1 O 0.49959 0.48806 0.33180 1.00000
O2 O 0.99959 0.01194 0.66820 1.00000
O3 O 0.50041 0.51194 0.66820 1.00000
O4 O 0.00041 0.98806 0.33180 1.00000
O5 O 0.73803 0.46537 0.82638 1.00000
O6 O 0.23803 0.03463 0.17362 1.00000
O7 O 0.26197 0.53463 0.17362 1.00000
O8 O 0.76197 0.96537 0.82638 1.00000
O9 O 0.65291 0.29578 0.06987 1.00000
O10 O 0.15291 0.20422 0.93013 1.00000
O11 O 0.34709 0.70422 0.93013 1.00000
O12 O 0.84709 0.79578 0.06987 1.00000
O13 O 0.72677 0.16360 0.92928 1.00000
O14 O 0.22677 0.33640 0.07072 1.00000
O15 O 0.27323 0.83640 0.07072 1.00000
O16 O 0.77323 0.66360 0.92928 1.00000
O17 O 0.56919 0.30513 0.85161 1.00000
O18 O 0.06919 0.19487 0.14839 1.00000
O19 O 0.43081 0.69487 0.14839 1.00000
O20 O 0.93081 0.80513 0.85161 1.00000
O21 O 0.41623 0.34562 0.59089 1.00000
O22 O 0.91623 0.15438 0.40911 1.00000
O23 O 0.58377 0.65438 0.40911 1.00000
O24 O 0.08377 0.84562 0.59089 1.00000
O25 O 0.46342 0.18897 0.46430 1.00000
O26 O 0.96342 0.31103 0.53570 1.00000
O27 O 0.53658 0.81103 0.53570 1.00000
O28 O 0.03658 0.68897 0.46430 1.00000
O29 O 0.32205 0.35409 0.38190 1.00000
O30 O 0.82205 0.14591 0.61810 1.00000
O31 O 0.67795 0.64591 0.61810 1.00000
O32 O 0.17795 0.85409 0.38190 1.00000
