KRb2BiF6

Alexandria ALEX

Alex-ID: agm017666597 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

KRb2BiF6

Alex-ID

agm017666597

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

217.12

Å³

晶胞参数 a

6.7042

晶胞参数 b

6.7042

晶胞参数 c

6.7751

α 角

60.40

β 角

60.40

γ 角

60.30

组成

元素组成（原子分数）

组成信息

化学式

KRb2BiF6

1.00 · 10.0%

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0053

eV/atom

形成能

-2.9561

eV/atom

校正后总能量

-45.0022

原始总能量

-45.0022

电子结构

间接带隙

4.9999

直接带隙

5.0181

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_376_spg139

分解产物

KRb2BiF6

计算时间

2024-11-01 18:49:13.191498

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: agm017666597).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm017666597
data_agm017666597
_cell_length_a     6.70418
_cell_length_b     6.70418
_cell_length_c     6.77511
_cell_angle_alpha  60.40173
_cell_angle_beta   60.40173
_cell_angle_gamma  60.30194
_cell_volume       217.11796
_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 0.50209 0.49791 0.50000 1.00000
  Rb1 Rb 0.76080 0.73469 0.77087 1.00000
  Rb2 Rb 0.26531 0.23920 0.22913 1.00000
  Bi1 Bi 0.00101 0.99899 0.00000 1.00000
  F1 F 0.70838 0.17142 0.82877 1.00000
  F2 F 0.82858 0.29162 0.17123 1.00000
  F3 F 0.30290 0.82065 0.16316 1.00000
  F4 F 0.75112 0.79616 0.33272 1.00000
  F5 F 0.17935 0.69710 0.83684 1.00000
  F6 F 0.20384 0.24888 0.66728 1.00000

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