CuH4C10(N2F7)2

Alexandria ALEX

Alex-ID: agm005226571 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CuH4C10(N2F7)2

Alex-ID

agm005226571

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

829.46

Å³

晶胞参数 a

8.3223

晶胞参数 b

9.7087

晶胞参数 c

10.2676

α 角

90.00

β 角

90.00

γ 角

91.13

组成

元素组成（原子分数）

组成信息

化学式

CuH4C10(N2F7)2

2.00 · 3.0%

8.00 · 12.1%

20.00 · 30.3%

8.00 · 12.1%

28.00 · 42.4%

能量与稳定性

凸包上方能量

0.1916

eV/atom

形成能

-1.1316

eV/atom

校正后总能量

-396.7977

原始总能量

-396.7977

电子结构

间接带隙

0.9570

直接带隙

0.9606

费米能级态密度

-0.2281

总磁矩

1.9298

μB

其他信息

原型 ID

AB4C4D10E14_0_spg14

分解产物

H3N2F3 Cu(NF)2 Cu CF4 C

计算时间

2024-10-05 04:48:54

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: agm005226571).

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 agm005226571
data_agm005226571
_cell_length_a     8.32235
_cell_length_b     9.70874
_cell_length_c     10.26761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.12909
_cell_volume       829.45691
_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 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  H1 H 0.63061 0.79344 0.62086 1.00000
  H2 H 0.13061 0.29344 0.87914 1.00000
  H3 H 0.36939 0.20656 0.37914 1.00000
  H4 H 0.86939 0.70656 0.12086 1.00000
  H5 H 0.62794 0.23936 0.44315 1.00000
  H6 H 0.12794 0.73936 0.05685 1.00000
  H7 H 0.37206 0.76064 0.55685 1.00000
  H8 H 0.87206 0.26064 0.94315 1.00000
  C1 C 0.77809 0.94305 0.67146 1.00000
  C2 C 0.27809 0.44305 0.82854 1.00000
  C3 C 0.22191 0.05695 0.32854 1.00000
  C4 C 0.72191 0.55695 0.17146 1.00000
  C5 C 0.83554 0.07932 0.66357 1.00000
  C6 C 0.33554 0.57932 0.83643 1.00000
  C7 C 0.16446 0.92068 0.33643 1.00000
  C8 C 0.66446 0.42068 0.16357 1.00000
  C9 C 0.77635 0.17847 0.57816 1.00000
  C10 C 0.27635 0.67847 0.92184 1.00000
  C11 C 0.22365 0.82153 0.42184 1.00000
  C12 C 0.72365 0.32153 0.07816 1.00000
  C13 C 0.87408 0.84290 0.75519 1.00000
  C14 C 0.37408 0.34290 0.74481 1.00000
  C15 C 0.12592 0.15710 0.24481 1.00000
  C16 C 0.62592 0.65710 0.25519 1.00000
  C17 C 0.86873 0.31632 0.56926 1.00000
  C18 C 0.36873 0.81632 0.93074 1.00000
  C19 C 0.13127 0.68368 0.43074 1.00000
  C20 C 0.63127 0.18368 0.06926 1.00000
  N1 N 0.65008 0.89676 0.60826 1.00000
  N2 N 0.15008 0.39676 0.89174 1.00000
  N3 N 0.34992 0.10324 0.39174 1.00000
  N4 N 0.84992 0.60324 0.10826 1.00000
  N5 N 0.64774 0.15889 0.50477 1.00000
  N6 N 0.14774 0.65889 0.99523 1.00000
  N7 N 0.35226 0.84111 0.49523 1.00000
  N8 N 0.85226 0.34111 0.00477 1.00000
  F1 F 0.87483 0.87933 0.88340 1.00000
  F2 F 0.37483 0.37933 0.61660 1.00000
  F3 F 0.12517 0.12067 0.11660 1.00000
  F4 F 0.62517 0.62067 0.38340 1.00000
  F5 F 0.03029 0.83796 0.71564 1.00000
  F6 F 0.53029 0.33796 0.78436 1.00000
  F7 F 0.96971 0.16204 0.28436 1.00000
  F8 F 0.46971 0.66204 0.21564 1.00000
  F9 F 0.81182 0.71249 0.74756 1.00000
  F10 F 0.31182 0.21249 0.75244 1.00000
  F11 F 0.18818 0.28751 0.25244 1.00000
  F12 F 0.68818 0.78751 0.24756 1.00000
  F13 F 0.96362 0.11692 0.74208 1.00000
  F14 F 0.46362 0.61692 0.75792 1.00000
  F15 F 0.03638 0.88308 0.25792 1.00000
  F16 F 0.53638 0.38308 0.24208 1.00000
  F17 F 0.02743 0.29911 0.54280 1.00000
  F18 F 0.52743 0.79911 0.95720 1.00000
  F19 F 0.97257 0.70089 0.45720 1.00000
  F20 F 0.47257 0.20089 0.04280 1.00000
  F21 F 0.85921 0.38926 0.68225 1.00000
  F22 F 0.35921 0.88926 0.81775 1.00000
  F23 F 0.14079 0.61074 0.31775 1.00000
  F24 F 0.64079 0.11074 0.18225 1.00000
  F25 F 0.80835 0.39662 0.47292 1.00000
  F26 F 0.30835 0.89662 0.02708 1.00000
  F27 F 0.19165 0.60338 0.52708 1.00000
  F28 F 0.69165 0.10338 0.97292 1.00000

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