KRb6Br8

Alexandria ALEX

Alex-ID: agm006010495 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式

KRb6Br8

Alex-ID

agm006010495

元素数

位点数

空间群

P-31m (#162)

晶系

trigonal

体积

643.11

Å³

晶胞参数 a

7.0343

晶胞参数 b

10.2746

晶胞参数 c

10.2746

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KRb6Br8

1.00 · 6.7%

6.00 · 40.0%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.0893

eV/atom

形成能

-1.5486

eV/atom

校正后总能量

-43.5202

原始总能量

-43.5202

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

24.3102

总磁矩

1.1563

μB

其他信息

原型 ID

AB6C8_201_spg162

分解产物

KRb2Br9 RbBr KBr

计算时间

2023-08-31 05:45:06.109930

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: agm006010495).

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 agm006010495
data_agm006010495
_cell_length_a     7.03431
_cell_length_b     10.27464
_cell_length_c     10.27464
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       643.11079
_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 0.50000 0.00000 0.00000 1.00000
  Rb1 Rb 0.77945 0.63013 0.99962 1.00000
  Rb2 Rb 0.77945 0.00038 0.63051 1.00000
  Rb3 Rb 0.77945 0.36949 0.36987 1.00000
  Rb4 Rb 0.22055 0.36987 0.00038 1.00000
  Rb5 Rb 0.22055 0.99962 0.36949 1.00000
  Rb6 Rb 0.22055 0.63051 0.63013 1.00000
  Br1 Br 0.71433 0.99968 0.29003 1.00000
  Br2 Br 0.71433 0.70997 0.70965 1.00000
  Br3 Br 0.71433 0.29035 0.00032 1.00000
  Br4 Br 0.28567 0.00032 0.70997 1.00000
  Br5 Br 0.28567 0.29003 0.29035 1.00000
  Br6 Br 0.28567 0.70965 0.99968 1.00000
  Br7 Br 0.00071 0.33333 0.66667 1.00000
  Br8 Br 0.99929 0.66667 0.33333 1.00000

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