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Nb3NiOs3

Alexandria ALEX

Alex-ID: agm005991909 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Nb3NiOs3
Alex-ID
agm005991909
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
233.97
ų
晶胞参数 a
6.0875
Å
晶胞参数 b
6.0875
Å
晶胞参数 c
6.3141
Å
α 角
90.01
°
β 角
90.01
°
γ 角
89.19
°

组成

元素组成（原子分数）
组成信息
化学式
Nb3NiOs3
Nb
6.00 · 42.9%
Ni
2.00 · 14.3%
Os
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.3342
eV/atom
形成能
0.1013
eV/atom
校正后总能量
-137.9471
eV
原始总能量
-137.9471
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0351
eV
费米能级态密度
9.1682
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

Nb3Os2 NbNiOs Os

计算时间

2023-08-07 20:37:11.750701

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: agm005991909).

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 agm005991909
data_agm005991909
_cell_length_a     6.08753
_cell_length_b     6.08753
_cell_length_c     6.31412
_cell_angle_alpha  90.00590
_cell_angle_beta   90.00589
_cell_angle_gamma  89.19151
_cell_volume       233.96548
_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 0.00003 0.00003 0.75345 1.00000
  Nb2 Nb 0.49984 0.00025 0.24789 1.00000
  Nb3 Nb 0.00025 0.49984 0.24789 1.00000
  Nb4 Nb 0.50016 0.99975 0.75211 1.00000
  Nb5 Nb 0.99975 0.50016 0.75211 1.00000
  Nb6 Nb 0.99997 0.99997 0.24655 1.00000
  Ni1 Ni 0.28389 0.28389 0.99949 1.00000
  Ni2 Ni 0.71611 0.71611 0.00051 1.00000
  Os1 Os 0.25650 0.25650 0.50029 1.00000
  Os2 Os 0.26821 0.73179 0.50000 1.00000
  Os3 Os 0.73179 0.26821 0.50000 1.00000
  Os4 Os 0.26337 0.73663 0.00000 1.00000
  Os5 Os 0.73663 0.26337 1.00000 1.00000
  Os6 Os 0.74350 0.74350 0.49971 1.00000
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