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K12Br5F3

Alexandria ALEX

Alex-ID: agm001817962 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
K12Br5F3
Alex-ID
agm001817962
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
3,594.08
ų
晶胞参数 a
16.7136
Å
晶胞参数 b
16.7136
Å
晶胞参数 c
16.7136
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
K12Br5F3
F
12.00 · 15.0%
Br
20.00 · 25.0%
K
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.1823
eV/atom
形成能
-1.5773
eV/atom
校正后总能量
-229.5944
eV
原始总能量
-229.5943
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
22.2473
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_38_spg230

分解产物

KBr K KF

计算时间

2021-07-28 12:31:58.962330

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: agm001817962).

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 agm001817962
data_agm001817962
_cell_length_a     16.71359
_cell_length_b     16.71359
_cell_length_c     16.71359
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       3594.07515
_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
  F1 F 0.75000 0.37500 0.12500 1.00000
  F2 F 0.87500 0.75000 0.12500 1.00000
  F3 F 0.37500 0.75000 0.62500 1.00000
  F4 F 0.25000 0.12500 0.37500 1.00000
  F5 F 0.87500 0.12500 0.25000 1.00000
  F6 F 0.37500 0.62500 0.25000 1.00000
  F7 F 0.62500 0.37500 0.75000 1.00000
  F8 F 0.12500 0.87500 0.75000 1.00000
  F9 F 0.75000 0.87500 0.62500 1.00000
  F10 F 0.62500 0.25000 0.37500 1.00000
  F11 F 0.12500 0.25000 0.87500 1.00000
  F12 F 0.25000 0.62500 0.87500 1.00000
  Br1 Br 0.12500 0.37500 0.25000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.37500 0.25000 0.12500 1.00000
  Br5 Br 0.50000 0.00000 0.50000 1.00000
  Br6 Br 0.50000 0.50000 0.00000 1.00000
  Br7 Br 0.12500 0.75000 0.37500 1.00000
  Br8 Br 0.75000 0.12500 0.87500 1.00000
  Br9 Br 0.75000 0.62500 0.37500 1.00000
  Br10 Br 0.37500 0.12500 0.75000 1.00000
  Br11 Br 0.62500 0.87500 0.25000 1.00000
  Br12 Br 0.50000 0.50000 0.50000 1.00000
  Br13 Br 0.50000 0.00000 0.00000 1.00000
  Br14 Br 0.00000 0.00000 0.50000 1.00000
  Br15 Br 0.25000 0.37500 0.62500 1.00000
  Br16 Br 0.25000 0.87500 0.12500 1.00000
  Br17 Br 0.00000 0.50000 0.50000 1.00000
  Br18 Br 0.87500 0.25000 0.62500 1.00000
  Br19 Br 0.62500 0.75000 0.87500 1.00000
  Br20 Br 0.87500 0.62500 0.75000 1.00000
  K1 K 0.62834 0.19325 0.99370 1.00000
  K2 K 0.36535 0.49370 0.30044 1.00000
  K3 K 0.00630 0.30675 0.37166 1.00000
  K4 K 0.49370 0.12834 0.19325 1.00000
  K5 K 0.43509 0.62834 0.63465 1.00000
  K6 K 0.00630 0.69956 0.13465 1.00000
  K7 K 0.36535 0.87166 0.56491 1.00000
  K8 K 0.19956 0.06491 0.19325 1.00000
  K9 K 0.69956 0.00630 0.63465 1.00000
  K10 K 0.62834 0.43509 0.13465 1.00000
  K11 K 0.87166 0.50630 0.30675 1.00000
  K12 K 0.86535 0.80044 0.99370 1.00000
  K13 K 0.19325 0.62834 0.49370 1.00000
  K14 K 0.30675 0.30044 0.93509 1.00000
  K15 K 0.93509 0.80044 0.30675 1.00000
  K16 K 0.56491 0.19325 0.69956 1.00000
  K17 K 0.93509 0.13465 0.12834 1.00000
  K18 K 0.50630 0.63465 0.19956 1.00000
  K19 K 0.86535 0.06491 0.37166 1.00000
  K20 K 0.19325 0.56491 0.19956 1.00000
  K21 K 0.30675 0.00630 0.87166 1.00000
  K22 K 0.69956 0.69325 0.56491 1.00000
  K23 K 0.80044 0.86535 0.49370 1.00000
  K24 K 0.87166 0.36535 0.06491 1.00000
  K25 K 0.30044 0.30675 0.43509 1.00000
  K26 K 0.19956 0.13465 0.50630 1.00000
  K27 K 0.12834 0.63465 0.93509 1.00000
  K28 K 0.13465 0.93509 0.62834 1.00000
  K29 K 0.69325 0.99370 0.12834 1.00000
  K30 K 0.80675 0.43509 0.80044 1.00000
  K31 K 0.49370 0.36535 0.80044 1.00000
  K32 K 0.43509 0.80675 0.30044 1.00000
  K33 K 0.06491 0.86535 0.87166 1.00000
  K34 K 0.06491 0.19956 0.69325 1.00000
  K35 K 0.80675 0.37166 0.50630 1.00000
  K36 K 0.13465 0.19956 0.00630 1.00000
  K37 K 0.69325 0.69956 0.06491 1.00000
  K38 K 0.30044 0.99370 0.36535 1.00000
  K39 K 0.37166 0.56491 0.86535 1.00000
  K40 K 0.12834 0.49370 0.69325 1.00000
  K41 K 0.80044 0.93509 0.80675 1.00000
  K42 K 0.63465 0.12834 0.43509 1.00000
  K43 K 0.50630 0.87166 0.80675 1.00000
  K44 K 0.99370 0.30044 0.86535 1.00000
  K45 K 0.56491 0.37166 0.36535 1.00000
  K46 K 0.99370 0.69325 0.62834 1.00000
  K47 K 0.63465 0.50630 0.69956 1.00000
  K48 K 0.37166 0.80675 0.00630 1.00000
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