CuH9C4(NO2)3

Alexandria ALEX

Alex-ID: agm005252175 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

CuH9C4(NO2)3

Alex-ID

agm005252175

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

932.47

Å³

晶胞参数 a

8.8956

晶胞参数 b

9.1695

晶胞参数 c

11.4318

α 角

90.00

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

CuH9C4(NO2)3

4.00 · 4.3%

36.00 · 39.1%

16.00 · 17.4%

12.00 · 13.0%

24.00 · 26.1%

能量与稳定性

凸包上方能量

0.1391

eV/atom

形成能

-0.9209

eV/atom

校正后总能量

-580.0037

原始总能量

-563.1487

电子结构

间接带隙

0.4258

直接带隙

0.4317

费米能级态密度

0.1508

总磁矩

3.9621

μB

其他信息

原型 ID

AB3C4D6E9_2_spg33

分解产物

H5CNO3 HCNO Cu C

计算时间

2024-10-05 18:02:08

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: agm005252175).

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 agm005252175
data_agm005252175
_cell_length_a     8.89557
_cell_length_b     9.16949
_cell_length_c     11.43179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       932.46696
_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 0.49922 0.50231 0.49908 1.00000
  Cu2 Cu 0.50078 0.49769 0.99908 1.00000
  Cu3 Cu 0.00078 0.00231 0.99908 1.00000
  Cu4 Cu 0.99922 0.99769 0.49908 1.00000
  H1 H 0.19148 0.65802 0.46922 1.00000
  H2 H 0.80852 0.34198 0.96922 1.00000
  H3 H 0.30852 0.15802 0.96922 1.00000
  H4 H 0.69148 0.84198 0.46922 1.00000
  H5 H 0.51147 0.57345 0.74782 1.00000
  H6 H 0.48853 0.42655 0.24782 1.00000
  H7 H 0.98853 0.07345 0.24782 1.00000
  H8 H 0.01147 0.92655 0.74782 1.00000
  H9 H 0.62132 0.19080 0.51449 1.00000
  H10 H 0.37868 0.80920 0.01449 1.00000
  H11 H 0.87868 0.69080 0.01449 1.00000
  H12 H 0.12132 0.30920 0.51449 1.00000
  H13 H 0.58784 0.80009 0.80748 1.00000
  H14 H 0.41216 0.19991 0.30748 1.00000
  H15 H 0.91216 0.30009 0.30748 1.00000
  H16 H 0.08784 0.69991 0.80748 1.00000
  H17 H 0.46974 0.79354 0.68210 1.00000
  H18 H 0.53026 0.20646 0.18210 1.00000
  H19 H 0.03026 0.29354 0.18210 1.00000
  H20 H 0.96974 0.70646 0.68210 1.00000
  H21 H 0.67829 0.02574 0.86809 1.00000
  H22 H 0.32171 0.97426 0.36809 1.00000
  H23 H 0.82171 0.52574 0.36809 1.00000
  H24 H 0.17829 0.47426 0.86809 1.00000
  H25 H 0.57514 0.18551 0.83105 1.00000
  H26 H 0.42486 0.81449 0.33105 1.00000
  H27 H 0.92486 0.68551 0.33105 1.00000
  H28 H 0.07514 0.31449 0.83105 1.00000
  H29 H 0.34322 0.00186 0.62572 1.00000
  H30 H 0.65678 0.99814 0.12572 1.00000
  H31 H 0.15678 0.50186 0.12572 1.00000
  H32 H 0.84322 0.49814 0.62572 1.00000
  H33 H 0.42169 0.17518 0.66311 1.00000
  H34 H 0.57831 0.82482 0.16311 1.00000
  H35 H 0.07831 0.67518 0.16311 1.00000
  H36 H 0.92169 0.32482 0.66311 1.00000
  C1 C 0.26059 0.72134 0.53217 1.00000
  C2 C 0.73941 0.27866 0.03217 1.00000
  C3 C 0.23941 0.22134 0.03217 1.00000
  C4 C 0.76059 0.77866 0.53217 1.00000
  C5 C 0.50862 0.45383 0.74756 1.00000
  C6 C 0.49138 0.54617 0.24756 1.00000
  C7 C 0.99138 0.95383 0.24756 1.00000
  C8 C 0.00862 0.04617 0.74756 1.00000
  C9 C 0.69958 0.25176 0.45711 1.00000
  C10 C 0.30042 0.74824 0.95711 1.00000
  C11 C 0.80042 0.75176 0.95711 1.00000
  C12 C 0.19958 0.24824 0.45711 1.00000
  C13 C 0.51235 0.99805 0.74634 1.00000
  C14 C 0.48765 0.00195 0.24634 1.00000
  C15 C 0.98765 0.49805 0.24634 1.00000
  C16 C 0.01235 0.50195 0.74634 1.00000
  N1 N 0.52450 0.85326 0.74489 1.00000
  N2 N 0.47550 0.14674 0.24489 1.00000
  N3 N 0.97550 0.35326 0.24489 1.00000
  N4 N 0.02450 0.64674 0.74489 1.00000
  N5 N 0.59647 0.07663 0.82037 1.00000
  N6 N 0.40353 0.92337 0.32037 1.00000
  N7 N 0.90353 0.57663 0.32037 1.00000
  N8 N 0.09647 0.42337 0.82037 1.00000
  N9 N 0.41590 0.06488 0.67365 1.00000
  N10 N 0.58410 0.93512 0.17365 1.00000
  N11 N 0.08410 0.56488 0.17365 1.00000
  N12 N 0.91590 0.43512 0.67365 1.00000
  O1 O 0.38049 0.65962 0.57162 1.00000
  O2 O 0.61951 0.34038 0.07162 1.00000
  O3 O 0.11951 0.15962 0.07162 1.00000
  O4 O 0.88049 0.84038 0.57162 1.00000
  O5 O 0.22072 0.84712 0.56138 1.00000
  O6 O 0.77928 0.15288 0.06138 1.00000
  O7 O 0.27928 0.34712 0.06138 1.00000
  O8 O 0.72072 0.65288 0.56138 1.00000
  O9 O 0.49875 0.38747 0.64996 1.00000
  O10 O 0.50125 0.61253 0.14996 1.00000
  O11 O 0.00125 0.88747 0.14996 1.00000
  O12 O 0.99875 0.11253 0.64996 1.00000
  O13 O 0.51506 0.38697 0.84503 1.00000
  O14 O 0.48494 0.61303 0.34503 1.00000
  O15 O 0.98494 0.88697 0.34503 1.00000
  O16 O 0.01506 0.11303 0.84503 1.00000
  O17 O 0.66464 0.38479 0.43244 1.00000
  O18 O 0.33536 0.61521 0.93244 1.00000
  O19 O 0.83536 0.88479 0.93244 1.00000
  O20 O 0.16464 0.11521 0.43244 1.00000
  O21 O 0.81635 0.19071 0.41992 1.00000
  O22 O 0.18365 0.80929 0.91992 1.00000
  O23 O 0.68365 0.69071 0.91992 1.00000
  O24 O 0.31635 0.30929 0.41992 1.00000

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