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CuH6OsRh2

Alexandria ALEX

Alex-ID: agm007622378 · 空间群: P-1 (#2)

基础信息

化学式
CuH6OsRh2
Alex-ID
agm007622378
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
86.41
ų
晶胞参数 a
4.6550
Å
晶胞参数 b
4.7174
Å
晶胞参数 c
4.5865
Å
α 角
70.70
°
β 角
68.83
°
γ 角
71.59
°

组成

元素组成(原子分数)
组成信息
化学式
CuH6OsRh2
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%
Rh
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2593
eV/atom
形成能
0.1846
eV/atom
校正后总能量
-47.6853
eV
原始总能量
-47.6853
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
4.3937
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_472_spg12

分解产物

Cu H8Rh3 CuH4 Os

计算时间

2024-02-07 15:51:28

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: agm007622378).

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 agm007622378
data_agm007622378
_cell_length_a     4.65500
_cell_length_b     4.71743
_cell_length_c     4.58651
_cell_angle_alpha  70.70085
_cell_angle_beta   68.83271
_cell_angle_gamma  71.58821
_cell_volume       86.40694
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.64925 0.27047 0.13345 1.00000
  H2 H 0.56902 0.22664 0.70339 1.00000
  H3 H 0.35075 0.72953 0.86655 1.00000
  H4 H 0.87401 0.73498 0.50802 1.00000
  H5 H 0.43098 0.77336 0.29661 1.00000
  H6 H 0.12599 0.26502 0.49198 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.80414 0.46726 0.30594 1.00000
  Rh2 Rh 0.19586 0.53274 0.69406 1.00000
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