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Re8H4Os

Alexandria ALEX

Alex-ID: agm098009083 · 空间群: Pm (#6)

基础信息

化学式
Re8H4Os
Alex-ID
agm098009083
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
143.01
ų
晶胞参数 a
7.6326
Å
晶胞参数 b
2.8410
Å
晶胞参数 c
7.6228
Å
α 角
90.00
°
β 角
120.10
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Re8H4Os
Re
8.00 · 61.5%
H
4.00 · 30.8%
Os
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1418
eV/atom
形成能
0.1169
eV/atom
校正后总能量
-122.2541
eV
原始总能量
-122.2541
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0809
eV
费米能级态密度
7.2863
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1650_spg1

分解产物

Re8H Re5Os2 H2

计算时间

2025-06-15 23:33:40

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: agm098009083).

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 agm098009083
data_agm098009083
_cell_length_a     7.63259
_cell_length_b     2.84097
_cell_length_c     7.62284
_cell_angle_alpha  90.00000
_cell_angle_beta   120.09710
_cell_angle_gamma  90.00000
_cell_volume       143.00809
_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
  Re1 Re 0.71107 0.50000 0.03722 1.00000
  Re2 Re 0.34154 0.50000 0.31700 1.00000
  Re3 Re 0.34578 0.50000 0.67881 1.00000
  Re4 Re 0.99697 0.50000 0.68922 1.00000
  Re5 Re 0.05532 0.00000 0.37871 1.00000
  Re6 Re 0.68341 0.00000 0.34731 1.00000
  Re7 Re 0.64241 0.00000 0.68392 1.00000
  Re8 Re 0.33985 0.00000 0.97134 1.00000
  H1 H 0.83204 0.50000 0.85671 1.00000
  H2 H 0.47694 0.50000 0.15675 1.00000
  H3 H 0.68416 0.50000 0.53110 1.00000
  H4 H 0.86754 0.50000 0.33203 1.00000
  Os1 Os 0.02298 0.00000 0.01986 1.00000
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