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H8OsRh3

Alexandria ALEX

Alex-ID: agm006534412 · 空间群: P1 (#1)

基础信息

化学式
H8OsRh3
Alex-ID
agm006534412
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
94.26
ų
晶胞参数 a
4.7915
Å
晶胞参数 b
4.9576
Å
晶胞参数 c
4.7502
Å
α 角
81.55
°
β 角
118.31
°
γ 角
108.41
°

组成

元素组成(原子分数)
组成信息
化学式
H8OsRh3
H
8.00 · 66.7%
Os
1.00 · 8.3%
Rh
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1745
eV/atom
形成能
0.0836
eV/atom
校正后总能量
-58.1993
eV
原始总能量
-58.1993
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
3.6564
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_801_spg1

分解产物

Os H8Rh3

计算时间

2024-02-29 21:12:01.561046

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: agm006534412).

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 agm006534412
data_agm006534412
_cell_length_a     4.79150
_cell_length_b     4.95758
_cell_length_c     4.75017
_cell_angle_alpha  81.54565
_cell_angle_beta   118.30912
_cell_angle_gamma  108.41027
_cell_volume       94.25687
_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
  H1 H 0.05074 0.85814 0.70317 1.00000
  H2 H 0.35737 0.12210 0.95673 1.00000
  H3 H 0.45171 0.35250 0.34027 1.00000
  H4 H 0.26129 0.85935 0.31994 1.00000
  H5 H 0.69539 0.12892 0.62870 1.00000
  H6 H 0.61668 0.75162 0.70566 1.00000
  H7 H 0.67197 0.84572 0.10796 1.00000
  H8 H 0.97963 0.12439 0.31283 1.00000
  Os1 Os 0.97653 0.99180 0.97726 1.00000
  Rh1 Rh 0.12539 0.48797 0.29869 1.00000
  Rh2 Rh 0.47615 0.48738 0.97631 1.00000
  Rh3 Rh 0.83715 0.49012 0.67249 1.00000
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