Cu3H2(CO4)2

Alexandria ALEX

Alex-ID: agm003239709 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cu3H2(CO4)2

Alex-ID

agm003239709

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

320.80

Å³

晶胞参数 a

6.0020

晶胞参数 b

5.0894

晶胞参数 c

10.5165

α 角

86.99

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

Cu3H2(CO4)2

6.00 · 20.0%

4.00 · 13.3%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0127

eV/atom

形成能

-1.3364

eV/atom

校正后总能量

-194.2371

原始总能量

-183.0005

电子结构

间接带隙

0.0714

直接带隙

0.0861

费米能级态密度

5.1879

总磁矩

5.9022

μB

其他信息

原型 ID

A2B2C3D8_22_spg4

分解产物

CuO H2O CO2

计算时间

2021-12-15 02:14:08.880868

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: agm003239709).

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

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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 agm003239709
data_agm003239709
_cell_length_a     6.00201
_cell_length_b     5.08943
_cell_length_c     10.51655
_cell_angle_alpha  86.98700
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.80293
_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 0.49898 0.25179 0.91595 1.00000
  Cu2 Cu 0.99898 0.74821 0.58405 1.00000
  Cu3 Cu 0.50102 0.74821 0.08405 1.00000
  Cu4 Cu 0.00102 0.25179 0.41595 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.29778 0.82277 0.87408 1.00000
  H2 H 0.79778 0.17723 0.62592 1.00000
  H3 H 0.70222 0.17723 0.12592 1.00000
  H4 H 0.20222 0.82277 0.37408 1.00000
  C1 C 0.80694 0.66392 0.81905 1.00000
  C2 C 0.30694 0.33608 0.68095 1.00000
  C3 C 0.69306 0.66392 0.31905 1.00000
  C4 C 0.19306 0.33608 0.18095 1.00000
  O1 O 0.30237 0.43425 0.79163 1.00000
  O2 O 0.80237 0.56575 0.70837 1.00000
  O3 O 0.18962 0.93163 0.44852 1.00000
  O4 O 0.68962 0.06837 0.05148 1.00000
  O5 O 0.81038 0.06837 0.55148 1.00000
  O6 O 0.31038 0.93163 0.94852 1.00000
  O7 O 0.58523 0.88176 0.33315 1.00000
  O8 O 0.08523 0.11824 0.16685 1.00000
  O9 O 0.41477 0.11824 0.66685 1.00000
  O10 O 0.91477 0.88176 0.83315 1.00000
  O11 O 0.79396 0.54849 0.41567 1.00000
  O12 O 0.29396 0.45151 0.08433 1.00000
  O13 O 0.20604 0.45151 0.58433 1.00000
  O14 O 0.70604 0.54849 0.91567 1.00000
  O15 O 0.69763 0.56575 0.20837 1.00000
  O16 O 0.19763 0.43425 0.29163 1.00000

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