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RbNbOs2

Alexandria ALEX

Alex-ID: agm002879481 · 空间群: I4_1/amd (#141)

基础信息

化学式
RbNbOs2
Alex-ID
agm002879481
元素数
3
位点数
8
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
225.54
ų
晶胞参数 a
5.0906
Å
晶胞参数 b
5.0906
Å
晶胞参数 c
9.4180
Å
α 角
74.32
°
β 角
74.32
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbNbOs2
Nb
2.00 · 25.0%
Os
4.00 · 50.0%
Rb
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.6315
eV/atom
形成能
1.5249
eV/atom
校正后总能量
-54.7948
eV
原始总能量
-54.7948
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
7.7740
总磁矩
1.4789
μB

其他信息

原型 ID

ABC2_139_spg141

分解产物

Nb3Os2 Rb Os

计算时间

2016-12-29 00:27:06

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: agm002879481).

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 agm002879481
data_agm002879481
_cell_length_a     5.09064
_cell_length_b     5.09064
_cell_length_c     9.41805
_cell_angle_alpha  74.32025
_cell_angle_beta   74.32025
_cell_angle_gamma  90.00000
_cell_volume       225.53545
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Os1 Os 0.87469 0.12500 0.25000 1.00000
  Os2 Os 0.87531 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.12531 0.75000 1.00000
  Os4 Os 0.87500 0.12469 0.75000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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