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Nb5Os3

Alexandria ALEX

Alex-ID: agm009707016 · 空间群: R-3m (#166)

基础信息

化学式
Nb5Os3
Alex-ID
agm009707016
元素数
2
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
132.70
ų
晶胞参数 a
7.8729
Å
晶胞参数 b
7.8729
Å
晶胞参数 c
7.8729
Å
α 角
33.54
°
β 角
33.54
°
γ 角
33.54
°

组成

元素组成(原子分数)
组成信息
化学式
Nb5Os3
Nb
5.00 · 62.5%
Os
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0315
eV/atom
形成能
-0.2263
eV/atom
校正后总能量
-85.8487
eV
原始总能量
-85.8487
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.2977
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_1639_spg166

分解产物

Nb2Os Nb3Os2

计算时间

2024-04-22 18:29:44.774712

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: agm009707016).

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 agm009707016
data_agm009707016
_cell_length_a     7.87294
_cell_length_b     7.87294
_cell_length_c     7.87294
_cell_angle_alpha  33.54162
_cell_angle_beta   33.54162
_cell_angle_gamma  33.54162
_cell_volume       132.70097
_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
  Nb1 Nb 0.37474 0.37474 0.37474 1.00000
  Nb2 Nb 0.87519 0.87519 0.87519 1.00000
  Nb3 Nb 0.62526 0.62526 0.62526 1.00000
  Nb4 Nb 0.12481 0.12481 0.12481 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.24804 0.24804 0.24804 1.00000
  Os3 Os 0.75196 0.75196 0.75196 1.00000
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