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K3Rb

Alexandria ALEX

Alex-ID: agm025998635 · 空间群: R-3m (#166)

基础信息

化学式
K3Rb
Alex-ID
agm025998635
元素数
2
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
970.03
ų
晶胞参数 a
8.7135
Å
晶胞参数 b
8.7246
Å
晶胞参数 c
15.5676
Å
α 角
73.55
°
β 角
73.78
°
γ 角
60.07
°

组成

元素组成(原子分数)
组成信息
化学式
K3Rb
K
9.00 · 75.0%
Rb
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0346
eV/atom
形成能
0.0346
eV/atom
校正后总能量
-12.4073
eV
原始总能量
-12.4073
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
9.3204
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_50_spg166

分解产物

Rb K

计算时间

2025-05-16 16:59:48

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: agm025998635).

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 agm025998635
data_agm025998635
_cell_length_a     8.71348
_cell_length_b     8.72464
_cell_length_c     15.56755
_cell_angle_alpha  73.55276
_cell_angle_beta   73.77596
_cell_angle_gamma  60.07340
_cell_volume       970.02630
_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 0.33180 0.33510 0.99848 1.00000
  K2 K 0.66820 0.66490 0.00152 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.58970 0.58460 0.74511 1.00000
  K5 K 0.58515 0.08177 0.74569 1.00000
  K6 K 0.08198 0.58955 0.74357 1.00000
  K7 K 0.41030 0.41540 0.25489 1.00000
  K8 K 0.91802 0.41045 0.25643 1.00000
  K9 K 0.41485 0.91823 0.25431 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.14602 0.14502 0.56423 1.00000
  Rb3 Rb 0.85398 0.85498 0.43577 1.00000
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