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Rb2NiI3Cl

Alexandria ALEX

Alex-ID: agm011693136 · 空间群: Amm2 (#38)

基础信息

化学式
Rb2NiI3Cl
Alex-ID
agm011693136
元素数
4
位点数
7
空间群
Amm2 (#38)
晶系
orthorhombic
体积
300.49
ų
晶胞参数 a
7.9236
Å
晶胞参数 b
7.9236
Å
晶胞参数 c
4.8103
Å
α 角
90.00
°
β 角
90.00
°
γ 角
95.75
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2NiI3Cl
Rb
2.00 · 28.6%
Ni
1.00 · 14.3%
I
3.00 · 42.9%
Cl
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0378
eV/atom
形成能
-1.0659
eV/atom
校正后总能量
-21.0844
eV
原始总能量
-21.0844
eV

电子结构

间接带隙
0.2735
eV
直接带隙
0.3330
eV
费米能级态密度
1.4386
总磁矩
0.1274
μB

其他信息

原型 ID

ABC2D3_77_spg38

分解产物

NiI2 RbI RbCl

计算时间

2024-05-11 01:17:30.129873

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: agm011693136).

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 agm011693136
data_agm011693136
_cell_length_a     7.92356
_cell_length_b     7.92356
_cell_length_c     4.81032
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.74601
_cell_volume       300.48736
_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 0.97520 0.47689 0.50000 1.00000
  Rb2 Rb 0.52311 0.02480 0.50000 1.00000
  Ni1 Ni 0.99518 0.00482 0.00000 1.00000
  I1 I 0.20960 0.79040 0.00000 1.00000
  I2 I 0.75585 0.76367 0.00000 1.00000
  I3 I 0.23633 0.24415 0.00000 1.00000
  Cl1 Cl 0.80474 0.19526 0.00000 1.00000
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