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FeH8Os3

Alexandria ALEX

Alex-ID: agm006447751 · 空间群: Cm (#8)

基础信息

化学式
FeH8Os3
Alex-ID
agm006447751
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
91.71
ų
晶胞参数 a
5.4108
Å
晶胞参数 b
5.4108
Å
晶胞参数 c
6.2027
Å
α 角
75.42
°
β 角
75.42
°
γ 角
31.55
°

组成

元素组成(原子分数)
组成信息
化学式
FeH8Os3
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Os
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.2360
eV/atom
形成能
0.2241
eV/atom
校正后总能量
-65.3810
eV
原始总能量
-65.3810
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
3.8953
总磁矩
2.1818
μB

其他信息

原型 ID

AB3C8_238_spg8

分解产物

FeH H2 Os

计算时间

2024-02-29 16:54:52.823674

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: agm006447751).

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 agm006447751
data_agm006447751
_cell_length_a     5.41079
_cell_length_b     5.41079
_cell_length_c     6.20269
_cell_angle_alpha  75.41618
_cell_angle_beta   75.41618
_cell_angle_gamma  31.55122
_cell_volume       91.71056
_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
  Fe1 Fe 0.30900 0.30900 0.33974 1.00000
  H1 H 0.47556 0.47556 0.19725 1.00000
  H2 H 0.36186 0.36186 0.95908 1.00000
  H3 H 0.90627 0.90627 0.82898 1.00000
  H4 H 0.14254 0.14254 0.82997 1.00000
  H5 H 0.79106 0.79106 0.20189 1.00000
  H6 H 0.09895 0.09895 0.17035 1.00000
  H7 H 0.53310 0.53310 0.83173 1.00000
  H8 H 0.66200 0.66200 0.99599 1.00000
  Os1 Os 0.41158 0.41158 0.67689 1.00000
  Os2 Os 0.69900 0.69900 0.68633 1.00000
  Os3 Os 0.60738 0.60738 0.31213 1.00000
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