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YCuH6Os

Alexandria ALEX

Alex-ID: agm007018314 · 空间群: P1 (#1)

基础信息

化学式
YCuH6Os
Alex-ID
agm007018314
元素数
4
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
154.86
ų
晶胞参数 a
6.3908
Å
晶胞参数 b
5.3824
Å
晶胞参数 c
5.3760
Å
α 角
65.73
°
β 角
69.97
°
γ 角
71.31
°

组成

元素组成(原子分数)
组成信息
化学式
YCuH6Os
Y
2.00 · 11.1%
Cu
2.00 · 11.1%
H
12.00 · 66.7%
Os
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0938
eV/atom
形成能
-0.2732
eV/atom
校正后总能量
-87.5001
eV
原始总能量
-87.5001
eV

电子结构

间接带隙
1.1341
eV
直接带隙
1.3689
eV
费米能级态密度
-0.0058
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_135_spg74

分解产物

CuH4 YH5Os Cu

计算时间

2025-05-27 18:47:43

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: agm007018314).

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 agm007018314
data_agm007018314
_cell_length_a     6.39079
_cell_length_b     5.38236
_cell_length_c     5.37596
_cell_angle_alpha  65.72826
_cell_angle_beta   69.97426
_cell_angle_gamma  71.31386
_cell_volume       154.86009
_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
  Y1 Y 0.24584 0.89543 0.88332 1.00000
  Y2 Y 0.60767 0.14196 0.11367 1.00000
  Cu1 Cu 0.87083 0.56465 0.03043 1.00000
  Cu2 Cu 0.87218 0.02492 0.55304 1.00000
  H1 H 0.23578 0.63174 0.48174 1.00000
  H2 H 0.89153 0.89970 0.89044 1.00000
  H3 H 0.94531 0.85293 0.32652 1.00000
  H4 H 0.38080 0.44060 0.83860 1.00000
  H5 H 0.98739 0.32940 0.85816 1.00000
  H6 H 0.45567 0.82445 0.47482 1.00000
  H7 H 0.72744 0.52498 0.62965 1.00000
  H8 H 0.32261 0.05908 0.10303 1.00000
  H9 H 0.13373 0.15117 0.48149 1.00000
  H10 H 0.57876 0.57360 0.13086 1.00000
  H11 H 0.12591 0.49203 0.14638 1.00000
  H12 H 0.56894 0.12581 0.56939 1.00000
  Os1 Os 0.52099 0.48639 0.50363 1.00000
  Os2 Os 0.02862 0.48117 0.48484 1.00000
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