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Y3BeSe2

Alexandria ALEX

Alex-ID: agm005756014 · 空间群: C2/m (#12)

基础信息

化学式
Y3BeSe2
Alex-ID
agm005756014
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
285.00
ų
晶胞参数 a
6.9535
Å
晶胞参数 b
6.9535
Å
晶胞参数 c
7.1941
Å
α 角
99.29
°
β 角
99.29
°
γ 角
120.04
°

组成

元素组成(原子分数)
组成信息
化学式
Y3BeSe2
Y
6.00 · 50.0%
Be
2.00 · 16.7%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0896
eV/atom
形成能
-1.1480
eV/atom
校正后总能量
-73.9695
eV
原始总能量
-73.9695
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
10.2573
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Y6BeSe5 YBe13 Y

计算时间

2023-08-07 05:56:08.568364

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: agm005756014).

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 agm005756014
data_agm005756014
_cell_length_a     6.95355
_cell_length_b     6.95354
_cell_length_c     7.19407
_cell_angle_alpha  99.28647
_cell_angle_beta   99.28644
_cell_angle_gamma  120.03691
_cell_volume       284.99841
_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 0.59570 0.92903 0.76205 1.00000
  Y2 Y 0.07096 0.40430 0.23795 1.00000
  Y3 Y 0.91223 0.58656 0.76008 1.00000
  Y4 Y 0.25324 0.24555 0.76008 1.00000
  Y5 Y 0.41344 0.08777 0.23992 1.00000
  Y6 Y 0.75445 0.74677 0.23992 1.00000
  Be1 Be 0.00108 0.99892 1.00000 1.00000
  Be2 Be 0.66558 0.33442 1.00000 1.00000
  Se1 Se 0.83334 0.16666 0.50000 1.00000
  Se2 Se 0.33333 0.66666 0.00000 1.00000
  Se3 Se 0.17167 0.82833 0.50000 1.00000
  Se4 Se 0.49500 0.50500 0.50000 1.00000
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