导航

HEAS Data Platform · 材料科学计算数据库

KRb2PrCl6

Alexandria ALEX

Alex-ID: agm078288146 · 空间群: R3 (#146)

基础信息

化学式
KRb2PrCl6
Alex-ID
agm078288146
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
381.70
ų
晶胞参数 a
8.3767
Å
晶胞参数 b
8.3767
Å
晶胞参数 c
8.3767
Å
α 角
56.47
°
β 角
56.47
°
γ 角
56.47
°

组成

元素组成(原子分数)
组成信息
化学式
KRb2PrCl6
K
1.00 · 10.0%
Rb
2.00 · 20.0%
Pr
1.00 · 10.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0157
eV/atom
形成能
-2.4716
eV/atom
校正后总能量
-40.0608
eV
原始总能量
-40.0608
eV

电子结构

间接带隙
5.2936
eV
直接带隙
5.3292
eV
费米能级态密度
0.0000
总磁矩
-0.0005
μB

其他信息

原型 ID

ABC2D6_1355_spg1

分解产物

Rb2PrCl5 KCl

计算时间

2025-03-18 10:32:40

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: agm078288146).

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 agm078288146
data_agm078288146
_cell_length_a     8.37674
_cell_length_b     8.37674
_cell_length_c     8.37674
_cell_angle_alpha  56.46828
_cell_angle_beta   56.46828
_cell_angle_gamma  56.46828
_cell_volume       381.69905
_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 0.97205 0.97205 0.97205 1.00000
  Rb1 Rb 0.17930 0.17930 0.17930 1.00000
  Rb2 Rb 0.45884 0.45884 0.45884 1.00000
  Pr1 Pr 0.66877 0.66877 0.66877 1.00000
  Cl1 Cl 0.00588 0.79059 0.41457 1.00000
  Cl2 Cl 0.79059 0.41457 0.00588 1.00000
  Cl3 Cl 0.41457 0.00588 0.79059 1.00000
  Cl4 Cl 0.31400 0.57972 0.86080 1.00000
  Cl5 Cl 0.57972 0.86080 0.31400 1.00000
  Cl6 Cl 0.86080 0.31400 0.57972 1.00000
获取直接链接