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H6Os2Rh3

Alexandria ALEX

Alex-ID: agm006354875 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
H6Os2Rh3
Alex-ID
agm006354875
元素数
3
位点数
22
空间群
R-3c (#167)
晶系
trigonal
体积
187.78
ų
晶胞参数 a
9.8713
Å
晶胞参数 b
9.8713
Å
晶胞参数 c
9.8713
Å
α 角
28.04
°
β 角
28.04
°
γ 角
28.04
°

组成

元素组成（原子分数）
组成信息
化学式
H6Os2Rh3
H
12.00 · 54.5%
Os
4.00 · 18.2%
Rh
6.00 · 27.3%

能量与稳定性

凸包上方能量
0.2410
eV/atom
形成能
0.1665
eV/atom
校正后总能量
-124.2422
eV
原始总能量
-124.2422
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
12.4317
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_8_spg15

分解产物

OsRh8 Os H8Rh3

计算时间

2024-02-24 15:53:43

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: agm006354875).

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 agm006354875
data_agm006354875
_cell_length_a     9.87134
_cell_length_b     9.87134
_cell_length_c     9.87134
_cell_angle_alpha  28.04215
_cell_angle_beta   28.04215
_cell_angle_gamma  28.04215
_cell_volume       187.78124
_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 0.25039 0.80501 0.51233 1.00000
  H2 H 0.51233 0.25039 0.80501 1.00000
  H3 H 0.80501 0.51233 0.25039 1.00000
  H4 H 0.01233 0.30501 0.75039 1.00000
  H5 H 0.75039 0.01233 0.30501 1.00000
  H6 H 0.30501 0.75039 0.01233 1.00000
  H7 H 0.74961 0.19499 0.48767 1.00000
  H8 H 0.48767 0.74961 0.19499 1.00000
  H9 H 0.19499 0.48767 0.74961 1.00000
  H10 H 0.98767 0.69499 0.24961 1.00000
  H11 H 0.24961 0.98767 0.69499 1.00000
  H12 H 0.69499 0.24961 0.98767 1.00000
  Os1 Os 0.83584 0.83584 0.83584 1.00000
  Os2 Os 0.33584 0.33584 0.33584 1.00000
  Os3 Os 0.16416 0.16416 0.16416 1.00000
  Os4 Os 0.66416 0.66416 0.66416 1.00000
  Rh1 Rh 0.25000 0.91750 0.58250 1.00000
  Rh2 Rh 0.58250 0.25000 0.91750 1.00000
  Rh3 Rh 0.91750 0.58250 0.25000 1.00000
  Rh4 Rh 0.08250 0.41750 0.75000 1.00000
  Rh5 Rh 0.75000 0.08250 0.41750 1.00000
  Rh6 Rh 0.41750 0.75000 0.08250 1.00000
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