导航

HEAS Data Platform · 材料科学计算数据库

YCuH5Os

Alexandria ALEX

Alex-ID: agm006804444 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
YCuH5Os
Alex-ID
agm006804444
元素数
4
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
146.12
ų
晶胞参数 a
4.8656
Å
晶胞参数 b
5.3780
Å
晶胞参数 c
6.0156
Å
α 角
97.87
°
β 角
94.75
°
γ 角
108.94
°

组成

元素组成（原子分数）
组成信息
化学式
YCuH5Os
Y
2.00 · 12.5%
Cu
2.00 · 12.5%
H
10.00 · 62.5%
Os
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0975
eV/atom
形成能
-0.3116
eV/atom
校正后总能量
-81.0886
eV
原始总能量
-81.0886
eV

电子结构

间接带隙
0.5511
eV
直接带隙
0.6296
eV
费米能级态密度
-0.1082
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD5_397_spg2

分解产物

YH5Os Cu

计算时间

2024-07-09 18:48:45.249130

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: agm006804444).

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 agm006804444
data_agm006804444
_cell_length_a     4.86557
_cell_length_b     5.37797
_cell_length_c     6.01562
_cell_angle_alpha  97.86526
_cell_angle_beta   94.75392
_cell_angle_gamma  108.93672
_cell_volume       146.12285
_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 0.32151 0.63699 0.27279 1.00000
  Y2 Y 0.67849 0.36301 0.72721 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.93170 0.26927 0.42125 1.00000
  H2 H 0.06830 0.73073 0.57875 1.00000
  H3 H 0.93452 0.30615 0.03845 1.00000
  H4 H 0.06548 0.69385 0.96155 1.00000
  H5 H 0.37928 0.12489 0.37006 1.00000
  H6 H 0.62072 0.87511 0.62994 1.00000
  H7 H 0.75170 0.54381 0.32727 1.00000
  H8 H 0.24830 0.45619 0.67273 1.00000
  H9 H 0.41033 0.28762 0.03146 1.00000
  H10 H 0.58967 0.71238 0.96854 1.00000
  Os1 Os 0.65656 0.22200 0.20727 1.00000
  Os2 Os 0.34344 0.77800 0.79273 1.00000
获取直接链接