Os(SeCl6)2

Alexandria ALEX

Alex-ID: agm005290409 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

Os(SeCl6)2

Alex-ID

agm005290409

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

908.50

Å³

晶胞参数 a

12.7781

晶胞参数 b

12.6240

晶胞参数 c

9.1163

α 角

69.88

β 角

68.07

γ 角

42.06

组成

元素组成（原子分数）

组成信息

化学式

Os(SeCl6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.0012

eV/atom

形成能

-0.8308

eV/atom

校正后总能量

-91.4370

原始总能量

-91.4370

电子结构

间接带隙

0.0000

直接带隙

0.0022

费米能级态密度

12.5260

总磁矩

4.0008

μB

其他信息

原型 ID

AB2C12_3_spg43

分解产物

SeCl4 OsCl4

计算时间

2023-05-14 01:12:25.669486

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: agm005290409).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005290409
data_agm005290409
_cell_length_a     12.77809
_cell_length_b     12.62403
_cell_length_c     9.11627
_cell_angle_alpha  69.87522
_cell_angle_beta   68.06760
_cell_angle_gamma  42.05718
_cell_volume       908.50124
_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
  Os1 Os 0.66392 0.66392 0.83608 1.00000
  Os2 Os 0.41392 0.41392 0.58608 1.00000
  Se1 Se 0.01482 0.48265 0.01544 1.00000
  Se2 Se 0.23456 0.76291 0.23518 1.00000
  Se3 Se 0.76291 0.23456 0.76735 1.00000
  Se4 Se 0.48265 0.01482 0.48709 1.00000
  Cl1 Cl 0.00246 0.84682 0.35846 1.00000
  Cl2 Cl 0.21935 0.76466 0.00023 1.00000
  Cl3 Cl 0.15677 0.52304 0.68709 1.00000
  Cl4 Cl 0.89154 0.45773 0.24754 1.00000
  Cl5 Cl 0.76897 0.71254 0.58016 1.00000
  Cl6 Cl 0.61690 0.56291 0.72696 1.00000
  Cl7 Cl 0.99685 0.15238 0.64152 1.00000
  Cl8 Cl 0.38160 0.45039 0.32930 1.00000
  Cl9 Cl 0.45773 0.89154 0.40318 1.00000
  Cl10 Cl 0.23424 0.24977 0.48534 1.00000
  Cl11 Cl 0.92070 0.41129 0.86840 1.00000
  Cl12 Cl 0.31168 0.66984 0.53746 1.00000
  Cl13 Cl 0.04075 0.60848 0.09762 1.00000
  Cl14 Cl 0.15238 0.99685 0.20925 1.00000
  Cl15 Cl 0.56291 0.61690 0.09323 1.00000
  Cl16 Cl 0.41129 0.92070 0.79961 1.00000
  Cl17 Cl 0.24977 0.23424 0.03065 1.00000
  Cl18 Cl 0.71254 0.76897 0.93832 1.00000
  Cl19 Cl 0.66984 0.31168 0.48103 1.00000
  Cl20 Cl 0.45039 0.38160 0.83871 1.00000
  Cl21 Cl 0.52304 0.15677 0.63310 1.00000
  Cl22 Cl 0.84682 0.00246 0.79227 1.00000
  Cl23 Cl 0.76466 0.21935 0.01576 1.00000
  Cl24 Cl 0.60848 0.04075 0.25315 1.00000

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