ZnCu5H7

Alexandria ALEX

Alex-ID: agm007342896 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

ZnCu5H7

Alex-ID

agm007342896

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

228.82

Å³

晶胞参数 a

3.4781

晶胞参数 b

5.6115

晶胞参数 c

11.7255

α 角

89.13

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

ZnCu5H7

2.00 · 7.7%

10.00 · 38.5%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.1799

eV/atom

形成能

0.1544

eV/atom

校正后总能量

-85.4987

原始总能量

-85.4986

电子结构

间接带隙

0.0000

直接带隙

0.0608

费米能级态密度

4.0434

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C7_374_spg10

分解产物

CuH4 Zn8Cu5 Cu

计算时间

2025-05-27 06:45:36

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: agm007342896).

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 agm007342896
data_agm007342896
_cell_length_a     3.47810
_cell_length_b     5.61150
_cell_length_c     11.72548
_cell_angle_alpha  89.13085
_cell_angle_beta   89.99956
_cell_angle_gamma  90.00004
_cell_volume       228.82378
_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
  Zn1 Zn 0.99999 0.64818 0.70934 1.00000
  Zn2 Zn 0.00001 0.35182 0.29066 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.69577 0.05906 1.00000
  Cu3 Cu 0.50000 0.30423 0.94094 1.00000
  Cu4 Cu 0.50000 0.31458 0.68122 1.00000
  Cu5 Cu 0.50000 0.68542 0.31878 1.00000
  Cu6 Cu 0.00000 0.50000 0.50000 1.00000
  Cu7 Cu 0.50000 0.80029 0.55369 1.00000
  Cu8 Cu 0.50000 0.19971 0.44631 1.00000
  Cu9 Cu 0.50000 0.13137 0.16604 1.00000
  Cu10 Cu 0.50000 0.86863 0.83396 1.00000
  H1 H 0.50000 0.17010 0.81060 1.00000
  H2 H 0.50000 0.82990 0.18940 1.00000
  H3 H 0.50000 0.60980 0.91777 1.00000
  H4 H 0.50000 0.39020 0.08223 1.00000
  H5 H 0.50008 0.91079 0.41251 1.00000
  H6 H 0.49992 0.08921 0.58749 1.00000
  H7 H 0.99998 0.85752 0.81270 1.00000
  H8 H 0.00002 0.14248 0.18730 1.00000
  H9 H 0.99999 0.66232 0.29932 1.00000
  H10 H 0.00001 0.33768 0.70068 1.00000
  H11 H 1.00000 0.26959 0.94317 1.00000
  H12 H 0.00000 0.73041 0.05683 1.00000
  H13 H 0.99999 0.22523 0.44408 1.00000
  H14 H 0.00001 0.77477 0.55592 1.00000

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