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In2OsCl5

Alexandria ALEX

Alex-ID: agm012767142 · 空间群: C2/c (#15)

基础信息

化学式
In2OsCl5
Alex-ID
agm012767142
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
422.08
ų
晶胞参数 a
8.7896
Å
晶胞参数 b
8.7896
Å
晶胞参数 c
8.8450
Å
α 角
61.61
°
β 角
61.61
°
γ 角
46.18
°

组成

元素组成(原子分数)
组成信息
化学式
In2OsCl5
In
4.00 · 25.0%
Os
2.00 · 12.5%
Cl
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.3965
eV/atom
形成能
-0.8996
eV/atom
校正后总能量
-60.4700
eV
原始总能量
-60.4700
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
9.4360
总磁矩
1.9230
μB

其他信息

原型 ID

AB2C5_212_spg9

分解产物

InCl2 InCl3 Os

计算时间

2024-06-24 11:45:03.899538

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: agm012767142).

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 agm012767142
data_agm012767142
_cell_length_a     8.78957
_cell_length_b     8.78957
_cell_length_c     8.84500
_cell_angle_alpha  61.60855
_cell_angle_beta   61.60855
_cell_angle_gamma  46.18318
_cell_volume       422.08329
_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
  In1 In 0.21499 0.14045 0.51016 1.00000
  In2 In 0.78501 0.85955 0.48984 1.00000
  In3 In 0.14045 0.21499 0.01016 1.00000
  In4 In 0.85955 0.78501 0.98984 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.86785 0.27115 0.85635 1.00000
  Cl2 Cl 0.79006 0.52320 0.38540 1.00000
  Cl3 Cl 0.13215 0.72885 0.14365 1.00000
  Cl4 Cl 0.27115 0.86785 0.35635 1.00000
  Cl5 Cl 0.52320 0.79006 0.88540 1.00000
  Cl6 Cl 0.72885 0.13215 0.64365 1.00000
  Cl7 Cl 0.47680 0.20994 0.11460 1.00000
  Cl8 Cl 0.20994 0.47680 0.61460 1.00000
  Cl9 Cl 0.63272 0.36728 0.25000 1.00000
  Cl10 Cl 0.36728 0.63272 0.75000 1.00000
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