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Rb3YN6

Alexandria ALEX

Alex-ID: agm005267296 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
Rb3YN6
Alex-ID
agm005267296
元素数
3
位点数
20
空间群
R-3c (#167)
晶系
trigonal
体积
548.69
ų
晶胞参数 a
8.1869
Å
晶胞参数 b
8.1869
Å
晶胞参数 c
8.1869
Å
α 角
89.64
°
β 角
89.64
°
γ 角
89.64
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3YN6
Rb
6.00 · 30.0%
Y
2.00 · 10.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
1.9064
eV/atom
形成能
1.2407
eV/atom
校正后总能量
-89.3473
eV
原始总能量
-89.3473
eV

电子结构

间接带隙
0.0284
eV
直接带隙
0.0284
eV
费米能级态密度
3.1945
总磁矩
24.0000
μB

其他信息

原型 ID

AB3C6_196_spg167

分解产物

YN Rb RbN3

计算时间

2023-05-08 06:44:58.581469

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: agm005267296).

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 agm005267296
data_agm005267296
_cell_length_a     8.18688
_cell_length_b     8.18688
_cell_length_c     8.18688
_cell_angle_alpha  89.64399
_cell_angle_beta   89.64399
_cell_angle_gamma  89.64399
_cell_volume       548.69413
_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
  Rb1 Rb 0.41328 0.75000 0.08672 1.00000
  Rb2 Rb 0.08672 0.41328 0.75000 1.00000
  Rb3 Rb 0.75000 0.08672 0.41328 1.00000
  Rb4 Rb 0.58672 0.25000 0.91328 1.00000
  Rb5 Rb 0.91328 0.58672 0.25000 1.00000
  Rb6 Rb 0.25000 0.91328 0.58672 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  N1 N 0.42887 0.23766 0.56790 1.00000
  N2 N 0.56790 0.42887 0.23766 1.00000
  N3 N 0.23766 0.56790 0.42887 1.00000
  N4 N 0.93210 0.26234 0.07113 1.00000
  N5 N 0.26234 0.07113 0.93210 1.00000
  N6 N 0.07113 0.93210 0.26234 1.00000
  N7 N 0.43210 0.57113 0.76234 1.00000
  N8 N 0.76234 0.43210 0.57113 1.00000
  N9 N 0.57113 0.76234 0.43210 1.00000
  N10 N 0.73766 0.92887 0.06790 1.00000
  N11 N 0.92887 0.06790 0.73766 1.00000
  N12 N 0.06790 0.73766 0.92887 1.00000
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