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CuH5IrRu

Alexandria ALEX

Alex-ID: agm006836005 · 空间群: C2/c (#15)

基础信息

化学式
CuH5IrRu
Alex-ID
agm006836005
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
119.54
ų
晶胞参数 a
4.9006
Å
晶胞参数 b
4.9006
Å
晶胞参数 c
5.7276
Å
α 角
75.54
°
β 角
75.54
°
γ 角
106.84
°

组成

元素组成(原子分数)
组成信息
化学式
CuH5IrRu
Cu
2.00 · 12.5%
H
10.00 · 62.5%
Ir
2.00 · 12.5%
Ru
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.1936
eV/atom
形成能
0.1614
eV/atom
校正后总能量
-74.4089
eV
原始总能量
-74.4089
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
8.2219
总磁矩
0.0002
μB

其他信息

原型 ID

ABCD5_222_spg15

分解产物

CuH6Ir IrRu3 CuH4 IrRu

计算时间

2024-03-05 12:01:05.940887

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: agm006836005).

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 agm006836005
data_agm006836005
_cell_length_a     4.90057
_cell_length_b     4.90057
_cell_length_c     5.72757
_cell_angle_alpha  75.54216
_cell_angle_beta   75.54216
_cell_angle_gamma  106.83929
_cell_volume       119.54254
_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 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  H1 H 0.33621 0.66379 0.25000 1.00000
  H2 H 0.66379 0.33621 0.75000 1.00000
  H3 H 0.91393 0.74177 0.09775 1.00000
  H4 H 0.08607 0.25823 0.90225 1.00000
  H5 H 0.25823 0.08607 0.40225 1.00000
  H6 H 0.74177 0.91393 0.59775 1.00000
  H7 H 0.73417 0.23421 0.11330 1.00000
  H8 H 0.26583 0.76579 0.88670 1.00000
  H9 H 0.76579 0.26583 0.38670 1.00000
  H10 H 0.23421 0.73417 0.61330 1.00000
  Ir1 Ir 0.54740 0.45260 0.25000 1.00000
  Ir2 Ir 0.45260 0.54740 0.75000 1.00000
  Ru1 Ru 0.95473 0.04527 0.25000 1.00000
  Ru2 Ru 0.04527 0.95473 0.75000 1.00000
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