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KRbI2

Alexandria ALEX

Alex-ID: agm080747447 · 空间群: Pmmn (#59)

基础信息

化学式
KRbI2
Alex-ID
agm080747447
元素数
3
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
784.29
ų
晶胞参数 a
5.1610
Å
晶胞参数 b
7.3338
Å
晶胞参数 c
20.7211
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KRbI2
K
4.00 · 25.0%
Rb
4.00 · 25.0%
I
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-1.4883
eV/atom
校正后总能量
-44.4930
eV
原始总能量
-44.4930
eV

电子结构

间接带隙
3.8214
eV
直接带隙
3.8214
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_812_spg62

分解产物

RbI KI

计算时间

2025-03-01 06:42:44

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: agm080747447).

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 agm080747447
data_agm080747447
_cell_length_a     5.16102
_cell_length_b     7.33381
_cell_length_c     20.72112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       784.29387
_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
  K1 K 0.00000 0.00049 0.68852 1.00000
  K2 K 0.50000 0.49976 0.81148 1.00000
  K3 K 0.50000 0.50024 0.31148 1.00000
  K4 K 0.00000 0.99951 0.18852 1.00000
  Rb1 Rb 0.50000 0.49918 0.06317 1.00000
  Rb2 Rb 0.00000 0.00034 0.43682 1.00000
  Rb3 Rb 0.00000 0.99966 0.93682 1.00000
  Rb4 Rb 0.50000 0.50082 0.56317 1.00000
  I1 I 0.00000 0.49970 0.19170 1.00000
  I2 I 0.50000 0.00004 0.30828 1.00000
  I3 I 0.50000 0.99996 0.80828 1.00000
  I4 I 0.00000 0.50030 0.69170 1.00000
  I5 I 0.00000 0.50042 0.43293 1.00000
  I6 I 0.50000 0.99919 0.06707 1.00000
  I7 I 0.00000 0.49958 0.93293 1.00000
  I8 I 0.50000 0.00081 0.56707 1.00000
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