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Sr2Al5B4

Alexandria ALEX

Alex-ID: agm002137336 · 空间群: Fmmm (#69)

基础信息

化学式
Sr2Al5B4
Alex-ID
agm002137336
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
173.81
ų
晶胞参数 a
5.4925
Å
晶胞参数 b
5.9843
Å
晶胞参数 c
6.5711
Å
α 角
78.78
°
β 角
64.92
°
γ 角
62.68
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Al5B4
Sr
2.00 · 18.2%
B
4.00 · 36.4%
Al
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.4495
eV/atom
形成能
0.1280
eV/atom
校正后总能量
-47.4090
eV
原始总能量
-47.4090
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
5.8526
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_20_spg69

分解产物

Sr5Al9 SrAl4 SrB6

计算时间

2018-06-10 21:14:16

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: agm002137336).

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 agm002137336
data_agm002137336
_cell_length_a     5.49246
_cell_length_b     5.98433
_cell_length_c     6.57110
_cell_angle_alpha  78.78344
_cell_angle_beta   64.92046
_cell_angle_gamma  62.68366
_cell_volume       173.80635
_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
  Sr1 Sr 0.84588 0.00000 0.30937 1.00000
  Sr2 Sr 0.15412 0.00000 0.69063 1.00000
  B1 B 0.78515 0.69425 0.73407 1.00000
  B2 B 0.21485 0.30575 0.26593 1.00000
  B3 B 0.52060 0.69425 0.26593 1.00000
  B4 B 0.47940 0.30575 0.73407 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.25038 0.49924 0.50000 1.00000
  Al5 Al 0.74962 0.50076 0.50000 1.00000
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