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Cu6H8Ir

Alexandria ALEX

Alex-ID: agm006596296 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Cu6H8Ir
Alex-ID
agm006596296
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
120.37
ų
晶胞参数 a
4.9403
Å
晶胞参数 b
4.9403
Å
晶胞参数 c
4.9403
Å
α 角
91.92
°
β 角
91.92
°
γ 角
91.92
°

组成

元素组成（原子分数）
组成信息
化学式
Cu6H8Ir
Cu
6.00 · 40.0%
H
8.00 · 53.3%
Ir
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1863
eV/atom
形成能
0.1670
eV/atom
校正后总能量
-57.2338
eV
原始总能量
-57.2338
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.9491
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_204_spg148

分解产物

CuH6Ir Cu CuH4

计算时间

2024-02-29 15:55:21.738349

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: agm006596296).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006596296
data_agm006596296
_cell_length_a     4.94031
_cell_length_b     4.94031
_cell_length_c     4.94031
_cell_angle_alpha  91.91752
_cell_angle_beta   91.91752
_cell_angle_gamma  91.91752
_cell_volume       120.36923
_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 0.66606 0.40780 0.81359 1.00000
  Cu2 Cu 0.40780 0.81359 0.66606 1.00000
  Cu3 Cu 0.81359 0.66606 0.40780 1.00000
  Cu4 Cu 0.33394 0.59220 0.18641 1.00000
  Cu5 Cu 0.59220 0.18641 0.33394 1.00000
  Cu6 Cu 0.18641 0.33394 0.59220 1.00000
  H1 H 0.77990 0.77990 0.77990 1.00000
  H2 H 0.22010 0.22010 0.22010 1.00000
  H3 H 0.69729 0.89078 0.17813 1.00000
  H4 H 0.89078 0.17813 0.69729 1.00000
  H5 H 0.17813 0.69729 0.89078 1.00000
  H6 H 0.30271 0.10922 0.82187 1.00000
  H7 H 0.10922 0.82187 0.30271 1.00000
  H8 H 0.82187 0.30271 0.10922 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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