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KRb4LiCr2F12

Alexandria ALEX

Alex-ID: agm011243071 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
KRb4LiCr2F12
Alex-ID
agm011243071
元素数
5
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
348.88
ų
晶胞参数 a
11.2103
Å
晶胞参数 b
11.2103
Å
晶胞参数 c
11.2103
Å
α 角
31.87
°
β 角
31.87
°
γ 角
31.87
°

组成

元素组成（原子分数）
组成信息
化学式
KRb4LiCr2F12
K
1.00 · 5.0%
Rb
4.00 · 20.0%
Li
1.00 · 5.0%
Cr
2.00 · 10.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0100
eV/atom
形成能
-3.1225
eV/atom
校正后总能量
-105.6304
eV
原始总能量
-101.6044
eV

电子结构

间接带隙
4.0905
eV
直接带隙
4.1011
eV
费米能级态密度
0.0000
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2D4E12_18_spg166

分解产物

Rb2LiCrF6 KRb2CrF6

计算时间

2025-01-02 17:02:59

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: agm011243071).

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 agm011243071
data_agm011243071
_cell_length_a     11.21030
_cell_length_b     11.21030
_cell_length_c     11.21030
_cell_angle_alpha  31.87009
_cell_angle_beta   31.87009
_cell_angle_gamma  31.87009
_cell_volume       348.88126
_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 0.00000 0.00000 1.00000
  Rb1 Rb 0.27826 0.27826 0.27826 1.00000
  Rb2 Rb 0.72174 0.72174 0.72174 1.00000
  Rb3 Rb 0.86805 0.86805 0.86805 1.00000
  Rb4 Rb 0.13195 0.13195 0.13195 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.41868 0.41868 0.41868 1.00000
  Cr2 Cr 0.58132 0.58132 0.58132 1.00000
  F1 F 0.31471 0.76525 0.76525 1.00000
  F2 F 0.23475 0.68529 0.23475 1.00000
  F3 F 0.76525 0.31471 0.76525 1.00000
  F4 F 0.76525 0.76525 0.31471 1.00000
  F5 F 0.23475 0.23475 0.68529 1.00000
  F6 F 0.68529 0.23475 0.23475 1.00000
  F7 F 0.39814 0.39814 0.83145 1.00000
  F8 F 0.16855 0.60186 0.60186 1.00000
  F9 F 0.60186 0.60186 0.16855 1.00000
  F10 F 0.60186 0.16855 0.60186 1.00000
  F11 F 0.39814 0.83145 0.39814 1.00000
  F12 F 0.83145 0.39814 0.39814 1.00000
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