Cu(CO4)2

Alexandria ALEX

Alex-ID: agm005256689 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cu(CO4)2

Alex-ID

agm005256689

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

417.39

Å³

晶胞参数 a

8.9027

晶胞参数 b

4.3342

晶胞参数 c

11.1439

α 角

76.09

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

Cu(CO4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.1155

eV/atom

形成能

-1.1648

eV/atom

校正后总能量

-150.1721

原始总能量

-138.9355

电子结构

间接带隙

0.0000

直接带隙

0.5906

费米能级态密度

6.0500

总磁矩

5.9495

μB

其他信息

原型 ID

AB2C8_1191_spg14

分解产物

Cu3(CO4)2 CuO5 CO2

计算时间

2023-05-09 03:26:44.115190

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: agm005256689).

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 agm005256689
data_agm005256689
_cell_length_a     8.90274
_cell_length_b     4.33418
_cell_length_c     11.14390
_cell_angle_alpha  76.08749
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.38520
_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 0.00000 0.00000 1.00000
  C1 C 0.31143 0.77447 0.24618 1.00000
  C2 C 0.81143 0.22553 0.25382 1.00000
  C3 C 0.68857 0.22553 0.75382 1.00000
  C4 C 0.18857 0.77447 0.74618 1.00000
  O1 O 0.40701 0.96191 0.24661 1.00000
  O2 O 0.90701 0.03809 0.25339 1.00000
  O3 O 0.59299 0.03809 0.75339 1.00000
  O4 O 0.09299 0.96191 0.74661 1.00000
  O5 O 0.44706 0.41249 0.47607 1.00000
  O6 O 0.94706 0.58751 0.02393 1.00000
  O7 O 0.55294 0.58751 0.52393 1.00000
  O8 O 0.05294 0.41249 0.97607 1.00000
  O9 O 0.21466 0.59168 0.24370 1.00000
  O10 O 0.71466 0.40832 0.25630 1.00000
  O11 O 0.78534 0.40832 0.75630 1.00000
  O12 O 0.28534 0.59168 0.74370 1.00000
  O13 O 0.94423 0.42456 0.49103 1.00000
  O14 O 0.44423 0.57544 0.00897 1.00000
  O15 O 0.05577 0.57544 0.50897 1.00000
  O16 O 0.55577 0.42456 0.99103 1.00000

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