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K8RbPb2

Alexandria ALEX

Alex-ID: agm005906232 · 空间群: P1 (#1)

基础信息

化学式
K8RbPb2
Alex-ID
agm005906232
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
609.10
ų
晶胞参数 a
7.6855
Å
晶胞参数 b
8.1155
Å
晶胞参数 c
11.6768
Å
α 角
116.52
°
β 角
108.42
°
γ 角
90.27
°

组成

元素组成(原子分数)
组成信息
化学式
K8RbPb2
K
8.00 · 72.7%
Rb
1.00 · 9.1%
Pb
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0505
eV/atom
形成能
-0.0364
eV/atom
校正后总能量
-17.6021
eV
原始总能量
-17.6021
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0303
eV
费米能级态密度
8.3380
总磁矩
0.4975
μB

其他信息

原型 ID

AB2C8_1793_spg1

分解产物

K Rb KPb

计算时间

2023-10-21 00:50:15

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: agm005906232).

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 agm005906232
data_agm005906232
_cell_length_a     7.68547
_cell_length_b     8.11552
_cell_length_c     11.67684
_cell_angle_alpha  116.51873
_cell_angle_beta   108.42097
_cell_angle_gamma  90.27001
_cell_volume       609.09870
_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 0.75982 0.37205 0.90872 1.00000
  K2 K 0.76481 0.99768 0.49575 1.00000
  K3 K 0.37090 0.23008 0.29562 1.00000
  K4 K 0.81455 0.04082 0.13796 1.00000
  K5 K 0.17747 0.73205 0.32086 1.00000
  K6 K 0.98282 0.49207 0.52445 1.00000
  K7 K 0.31833 0.61930 0.95413 1.00000
  K8 K 0.57757 0.68758 0.67227 1.00000
  Rb1 Rb 0.25793 0.09475 0.86703 1.00000
  Pb1 Pb 0.64242 0.50994 0.21935 1.00000
  Pb2 Pb 0.33337 0.22367 0.60385 1.00000
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