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K6BaF2

Alexandria ALEX

Alex-ID: agm097766728 · 空间群: P1 (#1)

基础信息

化学式
K6BaF2
Alex-ID
agm097766728
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
500.63
ų
晶胞参数 a
7.8254
Å
晶胞参数 b
8.0813
Å
晶胞参数 c
8.2630
Å
α 角
81.07
°
β 角
99.18
°
γ 角
80.93
°

组成

元素组成(原子分数)
组成信息
化学式
K6BaF2
K
6.00 · 66.7%
Ba
1.00 · 11.1%
F
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1225
eV/atom
形成能
-1.2707
eV/atom
校正后总能量
-22.8137
eV
原始总能量
-22.8137
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0516
eV
费米能级态密度
5.8454
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_6249_spg1

分解产物

K BaF2

计算时间

2025-04-08 13:49:08

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: agm097766728).

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 agm097766728
data_agm097766728
_cell_length_a     7.82537
_cell_length_b     8.08131
_cell_length_c     8.26304
_cell_angle_alpha  81.07444
_cell_angle_beta   99.17852
_cell_angle_gamma  80.93327
_cell_volume       500.62550
_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 0.33511 0.65328 0.84823 1.00000
  K2 K 0.77938 0.88838 0.55533 1.00000
  K3 K 0.90022 0.57732 0.13287 1.00000
  K4 K 0.05730 0.27165 0.70038 1.00000
  K5 K 0.21144 0.99156 0.25378 1.00000
  K6 K 0.61408 0.14738 0.93169 1.00000
  Ba1 Ba 0.49897 0.40627 0.46452 1.00000
  F1 F 0.36394 0.37659 0.71689 1.00000
  F2 F 0.73956 0.18758 0.64631 1.00000
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