CuH44C12N8(ClO5)2

Alexandria ALEX

Alex-ID: agm006233095 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CuH44C12N8(ClO5)2

Alex-ID

agm006233095

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

703.97

Å³

晶胞参数 a

9.7744

晶胞参数 b

9.2517

晶胞参数 c

9.6002

α 角

121.41

β 角

96.15

γ 角

101.20

组成

元素组成（原子分数）

组成信息

化学式

CuH44C12N8(ClO5)2

1.00 · 1.3%

44.00 · 57.1%

12.00 · 15.6%

8.00 · 10.4%

2.00 · 2.6%

10.00 · 13.0%

能量与稳定性

凸包上方能量

0.1669

eV/atom

形成能

-0.6723

eV/atom

校正后总能量

-424.8740

原始总能量

-417.8511

电子结构

间接带隙

0.8662

直接带隙

0.8784

费米能级态密度

-0.1786

总磁矩

1.0075

μB

其他信息

原型 ID

AB2C8D10E12F44_0_spg2

分解产物

H5NO H7N2Cl H6C(NO)2 H2O Cu C

计算时间

2024-11-07 02:16:00

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: agm006233095).

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 agm006233095
data_agm006233095
_cell_length_a     9.77443
_cell_length_b     9.25170
_cell_length_c     9.60020
_cell_angle_alpha  121.40585
_cell_angle_beta   96.15302
_cell_angle_gamma  101.20060
_cell_volume       703.97049
_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 0.00000 1.00000
  H1 H 0.62373 0.76742 0.97358 1.00000
  H2 H 0.37627 0.23258 0.02642 1.00000
  H3 H 0.69768 0.93606 0.16055 1.00000
  H4 H 0.30232 0.06394 0.83945 1.00000
  H5 H 0.37977 0.73176 0.67977 1.00000
  H6 H 0.62023 0.26824 0.32023 1.00000
  H7 H 0.31048 0.68555 0.80453 1.00000
  H8 H 0.68952 0.31445 0.19547 1.00000
  H9 H 0.71773 0.95663 0.75838 1.00000
  H10 H 0.28227 0.04337 0.24162 1.00000
  H11 H 0.66107 0.11924 0.81247 1.00000
  H12 H 0.33893 0.88076 0.18753 1.00000
  H13 H 0.81546 0.58453 0.31110 1.00000
  H14 H 0.18454 0.41547 0.68890 1.00000
  H15 H 0.91575 0.47048 0.21353 1.00000
  H16 H 0.08425 0.52952 0.78647 1.00000
  H17 H 0.83584 0.92365 0.37433 1.00000
  H18 H 0.16416 0.07635 0.62567 1.00000
  H19 H 0.95295 0.03943 0.34429 1.00000
  H20 H 0.04705 0.96057 0.65571 1.00000
  H21 H 0.66430 0.10600 0.49281 1.00000
  H22 H 0.33570 0.89400 0.50719 1.00000
  H23 H 0.50670 0.17464 0.54354 1.00000
  H24 H 0.49330 0.82536 0.45646 1.00000
  H25 H 0.65312 0.61357 0.62929 1.00000
  H26 H 0.34688 0.38643 0.37071 1.00000
  H27 H 0.50088 0.46417 0.62363 1.00000
  H28 H 0.49912 0.53583 0.37637 1.00000
  H29 H 0.88080 0.69283 0.00281 1.00000
  H30 H 0.11920 0.30717 0.99719 1.00000
  H31 H 0.87086 0.74314 0.84604 1.00000
  H32 H 0.12914 0.25686 0.15396 1.00000
  H33 H 0.88134 0.23494 0.71040 1.00000
  H34 H 0.11866 0.76506 0.28960 1.00000
  H35 H 0.88449 0.39852 0.92359 1.00000
  H36 H 0.11551 0.60148 0.07641 1.00000
  H37 H 0.51418 0.39367 0.83039 1.00000
  H38 H 0.48582 0.60633 0.16961 1.00000
  H39 H 0.67750 0.48834 0.99204 1.00000
  H40 H 0.32250 0.51166 0.00796 1.00000
  H41 H 0.86900 0.30654 0.50267 1.00000
  H42 H 0.13100 0.69346 0.49733 1.00000
  H43 H 0.86334 0.52431 0.56159 1.00000
  H44 H 0.13666 0.47569 0.43841 1.00000
  C1 C 0.62498 0.21815 0.57372 1.00000
  C2 C 0.37502 0.78185 0.42628 1.00000
  C3 C 0.61885 0.50887 0.65199 1.00000
  C4 C 0.38115 0.49113 0.34801 1.00000
  C5 C 0.83676 0.63879 0.86933 1.00000
  C6 C 0.16324 0.36121 0.13067 1.00000
  C7 C 0.84188 0.34739 0.79069 1.00000
  C8 C 0.15812 0.65261 0.20931 1.00000
  C9 C 0.63234 0.43801 0.85979 1.00000
  C10 C 0.36766 0.56199 0.14021 1.00000
  C11 C 0.82986 0.41893 0.58370 1.00000
  C12 C 0.17014 0.58107 0.41630 1.00000
  N1 N 0.68332 0.28528 0.75165 1.00000
  N2 N 0.31668 0.71472 0.24835 1.00000
  N3 N 0.67044 0.35712 0.53995 1.00000
  N4 N 0.32956 0.64288 0.46005 1.00000
  N5 N 0.67747 0.58168 0.83182 1.00000
  N6 N 0.32253 0.41832 0.16818 1.00000
  N7 N 0.89236 0.48963 0.76226 1.00000
  N8 N 0.10764 0.51037 0.23774 1.00000
  Cl1 Cl 0.81780 0.82269 0.53694 1.00000
  Cl2 Cl 0.18220 0.17731 0.46306 1.00000
  O1 O 0.60579 0.87391 0.07163 1.00000
  O2 O 0.39421 0.12609 0.92837 1.00000
  O3 O 0.39637 0.76079 0.79812 1.00000
  O4 O 0.60363 0.23921 0.20188 1.00000
  O5 O 0.67288 0.03454 0.84353 1.00000
  O6 O 0.32712 0.96546 0.15647 1.00000
  O7 O 0.81270 0.47083 0.20814 1.00000
  O8 O 0.18730 0.52917 0.79186 1.00000
  O9 O 0.84866 0.97707 0.30843 1.00000
  O10 O 0.15134 0.02293 0.69157 1.00000

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