K2BiF5

Alexandria ALEX

Alex-ID: agm085145226 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式

K2BiF5

Alex-ID

agm085145226

元素数

位点数

空间群

Pmc2_1 (#26)

晶系

orthorhombic

体积

285.71

Å³

晶胞参数 a

3.8686

晶胞参数 b

6.5936

晶胞参数 c

11.2008

α 角

90.00

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

K2BiF5

4.00 · 25.0%

2.00 · 12.5%

10.00 · 62.5%

能量与稳定性

凸包上方能量

0.0186

eV/atom

形成能

-2.9428

eV/atom

校正后总能量

-73.4602

原始总能量

-73.4602

电子结构

间接带隙

4.2474

直接带隙

4.6961

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5_30_spg55

分解产物

K2BiF5

计算时间

2025-03-15 03:47:06

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: agm085145226).

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 agm085145226
data_agm085145226
_cell_length_a     3.86857
_cell_length_b     6.59361
_cell_length_c     11.20076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.70752
_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 0.94607 0.08814 1.00000
  K2 K 0.00000 0.02300 0.42478 1.00000
  K3 K 0.00000 0.44607 0.91186 1.00000
  K4 K 0.00000 0.52300 0.57522 1.00000
  Bi1 Bi 0.50000 0.44711 0.24486 1.00000
  Bi2 Bi 0.50000 0.94711 0.75514 1.00000
  F1 F 0.00000 0.84247 0.85516 1.00000
  F2 F 0.00000 0.13848 0.68363 1.00000
  F3 F 0.00000 0.34247 0.14484 1.00000
  F4 F 0.00000 0.63848 0.31637 1.00000
  F5 F 0.50000 0.15096 0.92069 1.00000
  F6 F 0.50000 0.85190 0.55542 1.00000
  F7 F 0.50000 0.65096 0.07931 1.00000
  F8 F 0.50000 0.35190 0.44458 1.00000
  F9 F 0.50000 0.60127 0.75371 1.00000
  F10 F 0.50000 0.10127 0.24629 1.00000

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