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Sr2Be

Alexandria ALEX

Alex-ID: agm005471329 · 空间群: C2/m (#12)

基础信息

化学式
Sr2Be
Alex-ID
agm005471329
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
223.85
ų
晶胞参数 a
7.5176
Å
晶胞参数 b
7.5176
Å
晶胞参数 c
9.5198
Å
α 角
52.75
°
β 角
52.75
°
γ 角
32.41
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Be
Sr
4.00 · 66.7%
Be
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.3316
eV/atom
形成能
0.3122
eV/atom
校正后总能量
-12.3371
eV
原始总能量
-12.3371
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0280
eV
费米能级态密度
5.5407
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_83_spg12

分解产物

SrBe13 Sr

计算时间

2023-03-19 05:52:16.817831

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: agm005471329).

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 agm005471329
data_agm005471329
_cell_length_a     7.51760
_cell_length_b     7.51760
_cell_length_c     9.51979
_cell_angle_alpha  52.75365
_cell_angle_beta   52.75365
_cell_angle_gamma  32.40645
_cell_volume       223.84920
_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 0.57891 0.57891 0.12576 1.00000
  Sr2 Sr 0.81381 0.81381 0.59628 1.00000
  Sr3 Sr 0.18619 0.18619 0.40372 1.00000
  Sr4 Sr 0.42109 0.42109 0.87424 1.00000
  Be1 Be 0.08890 0.08890 0.86295 1.00000
  Be2 Be 0.91110 0.91110 0.13705 1.00000
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