Cu5H6Ir

Alexandria ALEX

Alex-ID: agm006565254 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cu5H6Ir

Alex-ID

agm006565254

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

92.92

Å³

晶胞参数 a

4.8918

晶胞参数 b

4.8918

晶胞参数 c

4.7316

α 角

81.35

β 角

81.35

γ 角

120.54

组成

元素组成（原子分数）

组成信息

化学式

Cu5H6Ir

5.00 · 41.7%

6.00 · 50.0%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.1346

eV/atom

形成能

0.1155

eV/atom

校正后总能量

-47.7137

原始总能量

-47.7137

电子结构

间接带隙

0.0000

直接带隙

0.0604

费米能级态密度

1.8160

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C6_49_spg12

分解产物

CuH6Ir Cu

计算时间

2024-02-28 09:21:57.592148

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: agm006565254).

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 agm006565254
data_agm006565254
_cell_length_a     4.89182
_cell_length_b     4.89182
_cell_length_c     4.73163
_cell_angle_alpha  81.34856
_cell_angle_beta   81.34856
_cell_angle_gamma  120.54490
_cell_volume       92.92018
_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 0.18361 0.81639 0.00000 1.00000
  Cu2 Cu 0.33299 0.66701 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.66701 0.33299 0.50000 1.00000
  Cu5 Cu 0.81639 0.18361 0.00000 1.00000
  H1 H 0.63234 0.91801 0.75033 1.00000
  H2 H 0.08199 0.36766 0.24967 1.00000
  H3 H 0.76497 0.76497 0.27911 1.00000
  H4 H 0.23503 0.23503 0.72089 1.00000
  H5 H 0.91801 0.63234 0.75033 1.00000
  H6 H 0.36766 0.08199 0.24967 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000

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