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Os8Se

Alexandria ALEX

Alex-ID: agm005504776 · 空间群: I4/mmm (#139)

基础信息

化学式
Os8Se
Alex-ID
agm005504776
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
134.55
ų
晶胞参数 a
6.1823
Å
晶胞参数 b
6.1823
Å
晶胞参数 c
6.1823
Å
α 角
95.75
°
β 角
95.75
°
γ 角
143.11
°

组成

元素组成(原子分数)
组成信息
化学式
Os8Se
Os
8.00 · 88.9%
Se
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.4426
eV/atom
形成能
0.4131
eV/atom
校正后总能量
-89.6107
eV
原始总能量
-89.6107
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0233
eV
费米能级态密度
7.3901
总磁矩
-0.0001
μB

其他信息

原型 ID

AB8_0_spg139

分解产物

OsSe2 Os

计算时间

2023-03-20 08:52:17.724128

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: agm005504776).

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 agm005504776
data_agm005504776
_cell_length_a     6.18229
_cell_length_b     6.18229
_cell_length_c     6.18229
_cell_angle_alpha  95.74526
_cell_angle_beta   95.74526
_cell_angle_gamma  143.10991
_cell_volume       134.55452
_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 0.67827 0.32173 0.00000 1.00000
  Os2 Os 0.32173 0.67827 0.00000 1.00000
  Os3 Os 0.00000 0.65706 0.65706 1.00000
  Os4 Os 0.32173 0.32173 0.64346 1.00000
  Os5 Os 0.65706 0.00000 0.65706 1.00000
  Os6 Os 0.67827 0.67827 0.35654 1.00000
  Os7 Os 0.00000 0.34294 0.34294 1.00000
  Os8 Os 0.34294 0.00000 0.34294 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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