CuH12N2(OF2)2

Alexandria ALEX

Alex-ID: agm003249063 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CuH12N2(OF2)2

Alex-ID

agm003249063

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

345.51

Å³

晶胞参数 a

7.2002

晶胞参数 b

7.2002

晶胞参数 c

7.2698

α 角

74.32

β 角

74.32

γ 角

77.88

组成

元素组成（原子分数）

组成信息

化学式

CuH12N2(OF2)2

2.00 · 4.8%

24.00 · 57.1%

4.00 · 9.5%

8.00 · 19.0%

能量与稳定性

凸包上方能量

0.0320

eV/atom

形成能

-1.3220

eV/atom

校正后总能量

-204.6031

原始总能量

-201.7940

电子结构

间接带隙

0.8899

直接带隙

0.8967

费米能级态密度

-0.1971

总磁矩

2.0618

μB

其他信息

原型 ID

AB2C2D4E12_20_spg15

分解产物

H4NF H3N2F3 H3OF Cu N2

计算时间

2021-12-20 04:02:36.764659

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: agm003249063).

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 agm003249063
data_agm003249063
_cell_length_a     7.20017
_cell_length_b     7.20017
_cell_length_c     7.26976
_cell_angle_alpha  74.31879
_cell_angle_beta   74.31879
_cell_angle_gamma  77.87594
_cell_volume       345.51424
_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 0.79521 0.20479 0.75000 1.00000
  Cu2 Cu 0.20479 0.79521 0.25000 1.00000
  H1 H 0.36019 0.15473 0.42285 1.00000
  H2 H 0.84527 0.63981 0.07715 1.00000
  H3 H 0.63981 0.84527 0.57715 1.00000
  H4 H 0.15473 0.36019 0.92285 1.00000
  H5 H 0.45741 0.17415 0.60287 1.00000
  H6 H 0.82585 0.54259 0.89713 1.00000
  H7 H 0.54259 0.82585 0.39713 1.00000
  H8 H 0.17415 0.45741 0.10287 1.00000
  H9 H 0.22303 0.27880 0.59986 1.00000
  H10 H 0.72120 0.77697 0.90014 1.00000
  H11 H 0.77697 0.72120 0.40014 1.00000
  H12 H 0.27880 0.22303 0.09986 1.00000
  H13 H 0.40424 0.37630 0.42247 1.00000
  H14 H 0.62370 0.59576 0.07753 1.00000
  H15 H 0.59576 0.62370 0.57753 1.00000
  H16 H 0.37630 0.40424 0.92247 1.00000
  H17 H 0.90882 0.16101 0.39193 1.00000
  H18 H 0.83899 0.09118 0.10807 1.00000
  H19 H 0.09118 0.83899 0.60807 1.00000
  H20 H 0.16101 0.90882 0.89193 1.00000
  H21 H 0.89960 0.39028 0.38787 1.00000
  H22 H 0.60972 0.10040 0.11213 1.00000
  H23 H 0.10040 0.60972 0.61213 1.00000
  H24 H 0.39028 0.89960 0.88787 1.00000
  N1 N 0.36089 0.24522 0.51361 1.00000
  N2 N 0.75478 0.63911 0.98639 1.00000
  N3 N 0.63911 0.75478 0.48639 1.00000
  N4 N 0.24522 0.36089 0.01361 1.00000
  O1 O 0.84192 0.26727 0.46222 1.00000
  O2 O 0.73273 0.15808 0.03778 1.00000
  O3 O 0.15808 0.73273 0.53778 1.00000
  O4 O 0.26727 0.84192 0.96222 1.00000
  F1 F 0.57991 0.42009 0.75000 1.00000
  F2 F 0.42009 0.57991 0.25000 1.00000
  F3 F 0.01115 0.98885 0.75000 1.00000
  F4 F 0.98885 0.01115 0.25000 1.00000
  F5 F 0.02587 0.41697 0.74344 1.00000
  F6 F 0.58303 0.97413 0.75656 1.00000
  F7 F 0.97413 0.58303 0.25656 1.00000
  F8 F 0.41697 0.02587 0.24344 1.00000

获取直接链接