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Y3BeSi3

Alexandria ALEX

Alex-ID: agm005963735 · 空间群: Imm2 (#44)

基础信息

化学式
Y3BeSi3
Alex-ID
agm005963735
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
140.08
ų
晶胞参数 a
3.8511
Å
晶胞参数 b
4.1907
Å
晶胞参数 c
9.1345
Å
α 角
103.26
°
β 角
102.17
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y3BeSi3
Y
3.00 · 42.9%
Be
1.00 · 14.3%
Si
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0399
eV/atom
形成能
-0.7367
eV/atom
校正后总能量
-44.5416
eV
原始总能量
-44.5416
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
4.9544
总磁矩
0.0400
μB

其他信息

原型 ID

AB3C3_76_spg44

分解产物

YBeSi YSi

计算时间

2023-08-04 17:03:47.980223

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: agm005963735).

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 agm005963735
data_agm005963735
_cell_length_a     3.85107
_cell_length_b     4.19068
_cell_length_c     9.13447
_cell_angle_alpha  103.26103
_cell_angle_beta   102.16917
_cell_angle_gamma  90.00001
_cell_volume       140.08111
_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
  Y1 Y 0.31680 0.81680 0.63361 1.00000
  Y2 Y 0.68450 0.18450 0.36900 1.00000
  Y3 Y 0.99913 0.99913 0.99825 1.00000
  Be1 Be 0.43220 0.43220 0.86440 1.00000
  Si1 Si 0.14414 0.64414 0.28827 1.00000
  Si2 Si 0.86440 0.36440 0.72881 1.00000
  Si3 Si 0.55883 0.55883 0.11766 1.00000
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