CuH10C2(N2O5)2

Alexandria ALEX

Alex-ID: agm005274498 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式

CuH10C2(N2O5)2

Alex-ID

agm005274498

元素数

位点数

108

空间群

Pbca (#61)

晶系

orthorhombic

体积

1,020.65

Å³

晶胞参数 a

7.1054

晶胞参数 b

8.0066

晶胞参数 c

17.9409

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

CuH10C2(N2O5)2

4.00 · 3.7%

40.00 · 37.0%

8.00 · 7.4%

16.00 · 14.8%

40.00 · 37.0%

能量与稳定性

凸包上方能量

0.2797

eV/atom

形成能

-0.9535

eV/atom

校正后总能量

-648.5694

原始总能量

-620.4778

电子结构

间接带隙

0.6816

直接带隙

0.6816

费米能级态密度

-0.9668

总磁矩

4.3367

μB

其他信息

原型 ID

AB2C4D10E10_2_spg61

分解产物

CuN2O CO2 H2O N2

计算时间

2023-05-20 03:58:59.171960

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: agm005274498).

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 agm005274498
data_agm005274498
_cell_length_a     7.10538
_cell_length_b     8.00658
_cell_length_c     17.94090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1020.65328
_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 0.25010 0.74897 0.75003 1.00000
  Cu2 Cu 0.75010 0.75103 0.24997 1.00000
  Cu3 Cu 0.74990 0.24897 0.74997 1.00000
  Cu4 Cu 0.24990 0.25103 0.25003 1.00000
  H1 H 0.08277 0.16778 0.70167 1.00000
  H2 H 0.97895 0.02166 0.47834 1.00000
  H3 H 0.02105 0.52166 0.02166 1.00000
  H4 H 0.59418 0.13622 0.42597 1.00000
  H5 H 0.41723 0.83222 0.20167 1.00000
  H6 H 0.08241 0.86989 0.28664 1.00000
  H7 H 0.58211 0.13206 0.28672 1.00000
  H8 H 0.09545 0.86501 0.42584 1.00000
  H9 H 0.41759 0.13011 0.78664 1.00000
  H10 H 0.55563 0.27186 0.60698 1.00000
  H11 H 0.94329 0.22700 0.89301 1.00000
  H12 H 0.90455 0.36501 0.07416 1.00000
  H13 H 0.08211 0.36794 0.71328 1.00000
  H14 H 0.91759 0.36989 0.21336 1.00000
  H15 H 0.44329 0.27300 0.10699 1.00000
  H16 H 0.47895 0.47834 0.52166 1.00000
  H17 H 0.41789 0.63206 0.21328 1.00000
  H18 H 0.40582 0.63622 0.07403 1.00000
  H19 H 0.02132 0.02115 0.97842 1.00000
  H20 H 0.90582 0.86378 0.92597 1.00000
  H21 H 0.05563 0.22814 0.39302 1.00000
  H22 H 0.59545 0.63499 0.57416 1.00000
  H23 H 0.97868 0.52115 0.52158 1.00000
  H24 H 0.40455 0.13499 0.92584 1.00000
  H25 H 0.52132 0.47885 0.02158 1.00000
  H26 H 0.44437 0.77186 0.89302 1.00000
  H27 H 0.41702 0.33028 0.79833 1.00000
  H28 H 0.47868 0.97885 0.47842 1.00000
  H29 H 0.91789 0.86794 0.78672 1.00000
  H30 H 0.58298 0.83028 0.70167 1.00000
  H31 H 0.91702 0.16972 0.20167 1.00000
  H32 H 0.58277 0.33222 0.29833 1.00000
  H33 H 0.05671 0.72700 0.60699 1.00000
  H34 H 0.94437 0.72814 0.10698 1.00000
  H35 H 0.08298 0.66972 0.29833 1.00000
  H36 H 0.09418 0.36378 0.57403 1.00000
  H37 H 0.55671 0.77300 0.39301 1.00000
  H38 H 0.58241 0.63011 0.71336 1.00000
  H39 H 0.91723 0.66778 0.79833 1.00000
  H40 H 0.52105 0.97834 0.97834 1.00000
  C1 C 0.59908 0.90178 0.38156 1.00000
  C2 C 0.90092 0.09822 0.88156 1.00000
  C3 C 0.09891 0.09960 0.38153 1.00000
  C4 C 0.40109 0.90040 0.88153 1.00000
  C5 C 0.59891 0.40040 0.61847 1.00000
  C6 C 0.90109 0.59960 0.11847 1.00000
  C7 C 0.09908 0.59822 0.61844 1.00000
  C8 C 0.40092 0.40178 0.11844 1.00000
  N1 N 0.44630 0.51392 0.06815 1.00000
  N2 N 0.26536 0.52644 0.39813 1.00000
  N3 N 0.55370 0.01392 0.43185 1.00000
  N4 N 0.73473 0.52524 0.89813 1.00000
  N5 N 0.76527 0.47476 0.39813 1.00000
  N6 N 0.94630 0.98608 0.93185 1.00000
  N7 N 0.76536 0.97356 0.60187 1.00000
  N8 N 0.55421 0.51288 0.56823 1.00000
  N9 N 0.26527 0.02524 0.60187 1.00000
  N10 N 0.44579 0.01288 0.93177 1.00000
  N11 N 0.23473 0.97476 0.10187 1.00000
  N12 N 0.05370 0.48608 0.56815 1.00000
  N13 N 0.23464 0.47356 0.89813 1.00000
  N14 N 0.94579 0.48712 0.06823 1.00000
  N15 N 0.05421 0.98712 0.43177 1.00000
  N16 N 0.73464 0.02644 0.10187 1.00000
  O1 O 0.18096 0.49676 0.33591 1.00000
  O2 O 0.81376 0.56385 0.17881 1.00000
  O3 O 0.68624 0.43615 0.67881 1.00000
  O4 O 0.31376 0.93615 0.82119 1.00000
  O5 O 0.84169 0.09266 0.56737 1.00000
  O6 O 0.47581 0.73767 0.23054 1.00000
  O7 O 0.18089 0.99509 0.66404 1.00000
  O8 O 0.26989 0.67309 0.42342 1.00000
  O9 O 0.76989 0.82691 0.57658 1.00000
  O10 O 0.34169 0.40734 0.43263 1.00000
  O11 O 0.81387 0.06195 0.82121 1.00000
  O12 O 0.31387 0.43805 0.17879 1.00000
  O13 O 0.68089 0.50491 0.33596 1.00000
  O14 O 0.26941 0.17202 0.57670 1.00000
  O15 O 0.68613 0.93805 0.32121 1.00000
  O16 O 0.18613 0.56195 0.67879 1.00000
  O17 O 0.31904 0.50324 0.83591 1.00000
  O18 O 0.34195 0.90646 0.56728 1.00000
  O19 O 0.23011 0.32691 0.92342 1.00000
  O20 O 0.15831 0.59266 0.93263 1.00000
  O21 O 0.31911 0.00491 0.16404 1.00000
  O22 O 0.18624 0.06385 0.32119 1.00000
  O23 O 0.65805 0.40646 0.93272 1.00000
  O24 O 0.52439 0.73575 0.73053 1.00000
  O25 O 0.73059 0.67202 0.92330 1.00000
  O26 O 0.84195 0.59354 0.43272 1.00000
  O27 O 0.81911 0.49509 0.83596 1.00000
  O28 O 0.97561 0.26425 0.23053 1.00000
  O29 O 0.97581 0.76233 0.76946 1.00000
  O30 O 0.65831 0.90734 0.06737 1.00000
  O31 O 0.47561 0.23575 0.76947 1.00000
  O32 O 0.68096 0.00324 0.66409 1.00000
  O33 O 0.02419 0.26233 0.73054 1.00000
  O34 O 0.76941 0.32798 0.42330 1.00000
  O35 O 0.15805 0.09354 0.06728 1.00000
  O36 O 0.81904 0.99676 0.16409 1.00000
  O37 O 0.23059 0.82798 0.07670 1.00000
  O38 O 0.52419 0.23767 0.26946 1.00000
  O39 O 0.73011 0.17309 0.07658 1.00000
  O40 O 0.02439 0.76425 0.26947 1.00000

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