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NbOsRu

Alexandria ALEX

Alex-ID: agm005608353 · 空间群: Imma (#74)

基础信息

化学式
NbOsRu
Alex-ID
agm005608353
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
94.66
ų
晶胞参数 a
4.3931
Å
晶胞参数 b
5.2941
Å
晶胞参数 c
5.2943
Å
α 角
61.88
°
β 角
65.14
°
γ 角
65.14
°

组成

元素组成(原子分数)
组成信息
化学式
NbOsRu
Nb
2.00 · 33.3%
Os
2.00 · 33.3%
Ru
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2418
eV/atom
形成能
0.0601
eV/atom
校正后总能量
-60.7898
eV
原始总能量
-60.7898
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0255
eV
费米能级态密度
6.0874
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_9566_spg12

分解产物

Nb3Os2 Nb3Ru5 Os

计算时间

2023-06-17 21:39:48.605564

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: agm005608353).

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 agm005608353
data_agm005608353
_cell_length_a     4.39308
_cell_length_b     5.29412
_cell_length_c     5.29432
_cell_angle_alpha  61.87949
_cell_angle_beta   65.14094
_cell_angle_gamma  65.13909
_cell_volume       94.65837
_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 0.03192 0.45378 0.41915 1.00000
  Nb2 Nb 0.31553 0.66725 0.63278 1.00000
  Os1 Os 0.99534 0.99040 0.95580 1.00000
  Os2 Os 0.35202 0.13061 0.09615 1.00000
  Ru1 Ru 0.67372 0.06049 0.52596 1.00000
  Ru2 Ru 0.67371 0.56050 0.02597 1.00000
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