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Rb4I3N2

Alexandria ALEX

Alex-ID: agm005649902 · 空间群: C2/c (#15)

基础信息

化学式
Rb4I3N2
Alex-ID
agm005649902
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
793.32
ų
晶胞参数 a
9.3131
Å
晶胞参数 b
9.8125
Å
晶胞参数 c
9.9734
Å
α 角
119.47
°
β 角
91.06
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb4I3N2
Rb
8.00 · 44.4%
I
6.00 · 33.3%
N
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0588
eV/atom
形成能
-1.0694
eV/atom
校正后总能量
-68.1006
eV
原始总能量
-68.1006
eV

电子结构

间接带隙
0.2839
eV
直接带隙
0.3070
eV
费米能级态密度
4.9424
总磁矩
2.0255
μB

其他信息

原型 ID

A2B3C4_350_spg15

分解产物

Rb RbI RbN3

计算时间

2023-07-01 00:29:01.306402

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: agm005649902).

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 agm005649902
data_agm005649902
_cell_length_a     9.31314
_cell_length_b     9.81245
_cell_length_c     9.97335
_cell_angle_alpha  119.46774
_cell_angle_beta   91.06342
_cell_angle_gamma  90.00000
_cell_volume       793.32492
_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 0.48313 0.71431 0.88376 1.00000
  Rb2 Rb 0.01687 0.83056 0.11624 1.00000
  Rb3 Rb 0.51687 0.28569 0.11624 1.00000
  Rb4 Rb 0.98313 0.16944 0.88376 1.00000
  Rb5 Rb 0.80351 0.66008 0.43803 1.00000
  Rb6 Rb 0.69649 0.22205 0.56197 1.00000
  Rb7 Rb 0.19649 0.33992 0.56197 1.00000
  Rb8 Rb 0.30351 0.77795 0.43803 1.00000
  I1 I 0.10159 0.75566 0.73386 1.00000
  I2 I 0.39841 0.02180 0.26614 1.00000
  I3 I 0.89841 0.24434 0.26614 1.00000
  I4 I 0.60159 0.97820 0.73386 1.00000
  I5 I 0.75000 0.51814 0.00000 1.00000
  I6 I 0.25000 0.48186 1.00000 1.00000
  N1 N 0.47959 0.51400 0.45157 1.00000
  N2 N 0.02041 0.06243 0.54843 1.00000
  N3 N 0.52041 0.48600 0.54843 1.00000
  N4 N 0.97959 0.93757 0.45157 1.00000
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