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Rb4I4N3

Alexandria ALEX

Alex-ID: agm005706239 · 空间群: Amm2 (#38)

基础信息

化学式
Rb4I4N3
Alex-ID
agm005706239
元素数
3
位点数
11
空间群
Amm2 (#38)
晶系
orthorhombic
体积
533.41
ų
晶胞参数 a
6.1339
Å
晶胞参数 b
6.6498
Å
晶胞参数 c
14.7384
Å
α 角
90.00
°
β 角
90.00
°
γ 角
117.46
°

组成

元素组成(原子分数)
组成信息
化学式
Rb4I4N3
Rb
4.00 · 36.4%
I
4.00 · 36.4%
N
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.4928
eV/atom
形成能
-0.6765
eV/atom
校正后总能量
-41.3696
eV
原始总能量
-41.3696
eV

电子结构

间接带隙
1.1585
eV
直接带隙
1.1630
eV
费米能级态密度
-0.0144
总磁矩
0.9070
μB

其他信息

原型 ID

A3B4C4_195_spg187

分解产物

RbIN RbI

计算时间

2023-06-30 02:04:50.649650

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: agm005706239).

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 agm005706239
data_agm005706239
_cell_length_a     6.13385
_cell_length_b     6.64983
_cell_length_c     14.73842
_cell_angle_alpha  90.00018
_cell_angle_beta   90.00000
_cell_angle_gamma  117.46482
_cell_volume       533.41161
_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 0.69232 0.38463 0.74876 1.00000
  Rb2 Rb 0.69231 0.38463 0.25124 1.00000
  Rb3 Rb 0.01192 0.02383 0.50000 1.00000
  Rb4 Rb 0.02274 0.04549 1.00000 1.00000
  I1 I 0.69288 0.38576 0.50000 1.00000
  I2 I 0.70101 0.40203 0.00000 1.00000
  I3 I 0.00950 0.01901 0.74981 1.00000
  I4 I 0.00950 0.01901 0.25019 1.00000
  N1 N 0.29183 0.58367 0.05177 1.00000
  N2 N 0.29183 0.58367 0.94823 1.00000
  N3 N 0.38264 0.76527 1.00000 1.00000
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