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Ba4Sr9

Alexandria ALEX

Alex-ID: agm030632765 · 空间群: I4/m (#87)

基础信息

化学式
Ba4Sr9
Alex-ID
agm030632765
元素数
2
位点数
13
空间群
I4/m (#87)
晶系
tetragonal
体积
746.18
ų
晶胞参数 a
11.4841
Å
晶胞参数 b
11.4841
Å
晶胞参数 c
11.4841
Å
α 角
94.02
°
β 角
94.02
°
γ 角
149.27
°

组成

元素组成(原子分数)
组成信息
化学式
Ba4Sr9
Ba
4.00 · 30.8%
Sr
9.00 · 69.2%

能量与稳定性

凸包上方能量
0.0121
eV/atom
形成能
0.0121
eV/atom
校正后总能量
-22.7395
eV
原始总能量
-22.7395
eV

电子结构

间接带隙
0.0042
eV
直接带隙
0.0307
eV
费米能级态密度
16.0365
总磁矩
0.0000
μB

其他信息

原型 ID

A4B9_230_spg87

分解产物

Ba15Sr Sr

计算时间

2025-01-19 08:43:56

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: agm030632765).

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 agm030632765
data_agm030632765
_cell_length_a     11.48409
_cell_length_b     11.48409
_cell_length_c     11.48409
_cell_angle_alpha  94.02466
_cell_angle_beta   94.02466
_cell_angle_gamma  149.27488
_cell_volume       746.17534
_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
  Ba1 Ba 0.08035 0.61879 0.69914 1.00000
  Ba2 Ba 0.38121 0.08035 0.46155 1.00000
  Ba3 Ba 0.91965 0.38121 0.30086 1.00000
  Ba4 Ba 0.61879 0.91965 0.53845 1.00000
  Sr1 Sr 0.31237 0.45912 0.77149 1.00000
  Sr2 Sr 0.68763 0.54088 0.22851 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.45912 0.68763 0.14675 1.00000
  Sr5 Sr 0.54088 0.31237 0.85325 1.00000
  Sr6 Sr 0.22821 0.84776 0.07597 1.00000
  Sr7 Sr 0.77179 0.15224 0.92403 1.00000
  Sr8 Sr 0.15224 0.22821 0.38045 1.00000
  Sr9 Sr 0.84776 0.77179 0.61955 1.00000
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