Be5Si24

Alexandria ALEX

Alex-ID: agm006214799 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式

Be5Si24

Alex-ID

agm006214799

元素数

位点数

空间群

I-43m (#217)

晶系

cubic

体积

404.10

Å³

晶胞参数 a

8.0668

晶胞参数 b

8.0668

晶胞参数 c

8.0668

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

Be5Si24

5.00 · 17.2%

24.00 · 82.8%

能量与稳定性

凸包上方能量

0.5455

eV/atom

形成能

0.5455

eV/atom

校正后总能量

-132.9639

原始总能量

-132.9639

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.6693

总磁矩

0.0000

μB

其他信息

原型 ID

A5B24_0_spg217

分解产物

Si Be

计算时间

2023-11-26 03:28:00.401996

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: agm006214799).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006214799
data_agm006214799
_cell_length_a     8.06682
_cell_length_b     8.06682
_cell_length_c     8.06682
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       404.09624
_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
  Be1 Be 0.00000 0.70929 0.00000 1.00000
  Be2 Be 0.70929 0.00000 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.70929 1.00000
  Be4 Be 0.29071 0.29071 0.29071 1.00000
  Be5 Be 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.19320 0.39012 0.00000 1.00000
  Si2 Si 0.39012 0.19320 0.00000 1.00000
  Si3 Si 0.80680 0.80680 0.19692 1.00000
  Si4 Si 0.60988 0.60988 0.80308 1.00000
  Si5 Si 0.80680 0.19692 0.80680 1.00000
  Si6 Si 0.60988 0.80308 0.60988 1.00000
  Si7 Si 0.39012 0.00000 0.19320 1.00000
  Si8 Si 0.19320 0.00000 0.39012 1.00000
  Si9 Si 0.00000 0.39012 0.19320 1.00000
  Si10 Si 0.00000 0.19320 0.39012 1.00000
  Si11 Si 0.80308 0.60988 0.60988 1.00000
  Si12 Si 0.19692 0.80680 0.80680 1.00000
  Si13 Si 0.72039 0.44450 0.00000 1.00000
  Si14 Si 0.44450 0.72039 0.00000 1.00000
  Si15 Si 0.27961 0.27961 0.72411 1.00000
  Si16 Si 0.55550 0.55550 0.27589 1.00000
  Si17 Si 0.27961 0.72411 0.27961 1.00000
  Si18 Si 0.55550 0.27589 0.55550 1.00000
  Si19 Si 0.44450 0.00000 0.72039 1.00000
  Si20 Si 0.72039 0.00000 0.44450 1.00000
  Si21 Si 0.00000 0.44450 0.72039 1.00000
  Si22 Si 0.00000 0.72039 0.44450 1.00000
  Si23 Si 0.27589 0.55550 0.55550 1.00000
  Si24 Si 0.72411 0.27961 0.27961 1.00000

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