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KBa8Sr5

Alexandria ALEX

Alex-ID: agm006110012 · 空间群: I-4 (#82)

基础信息

化学式
KBa8Sr5
Alex-ID
agm006110012
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
901.46
ų
晶胞参数 a
10.5755
Å
晶胞参数 b
10.5755
Å
晶胞参数 c
10.5755
Å
α 角
112.89
°
β 角
102.83
°
γ 角
112.89
°

组成

元素组成(原子分数)
组成信息
化学式
KBa8Sr5
K
1.00 · 7.1%
Ba
8.00 · 57.1%
Sr
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.1495
eV/atom
形成能
0.1495
eV/atom
校正后总能量
-22.8391
eV
原始总能量
-22.8391
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
20.2343
总磁矩
-0.0001
μB

其他信息

原型 ID

AB5C8_67_spg82

分解产物

Ba15Sr K Sr

计算时间

2023-08-11 04:21:14.284264

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: agm006110012).

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 agm006110012
data_agm006110012
_cell_length_a     10.57546
_cell_length_b     10.57546
_cell_length_c     10.57546
_cell_angle_alpha  112.89156
_cell_angle_beta   102.82791
_cell_angle_gamma  112.89156
_cell_volume       901.45795
_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 0.25000 0.50000 0.75000 1.00000
  Ba1 Ba 0.17810 0.74966 0.07797 1.00000
  Ba2 Ba 0.92203 0.10013 0.67169 1.00000
  Ba3 Ba 0.70237 0.24449 0.30759 1.00000
  Ba4 Ba 0.69240 0.39478 0.93689 1.00000
  Ba5 Ba 0.54211 0.60522 0.29763 1.00000
  Ba6 Ba 0.57156 0.89987 0.82190 1.00000
  Ba7 Ba 0.32831 0.25034 0.42844 1.00000
  Ba8 Ba 0.06311 0.75551 0.45789 1.00000
  Sr1 Sr 0.05425 0.33065 0.14859 1.00000
  Sr2 Sr 0.85141 0.90566 0.18206 1.00000
  Sr3 Sr 0.81794 0.66935 0.72360 1.00000
  Sr4 Sr 0.50000 0.00000 0.50000 1.00000
  Sr5 Sr 0.27640 0.09434 0.94575 1.00000
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