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Y6Bi5Se

Alexandria ALEX

Alex-ID: agm006121069 · 空间群: C2/m (#12)

基础信息

化学式
Y6Bi5Se
Alex-ID
agm006121069
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
366.49
ų
晶胞参数 a
7.6565
Å
晶胞参数 b
7.6640
Å
晶胞参数 c
7.6529
Å
α 角
59.95
°
β 角
80.39
°
γ 角
70.53
°

组成

元素组成(原子分数)
组成信息
化学式
Y6Bi5Se
Y
6.00 · 50.0%
Bi
5.00 · 41.7%
Se
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0060
eV/atom
形成能
-1.0368
eV/atom
校正后总能量
-74.1152
eV
原始总能量
-74.1152
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
2.8922
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

YBi YSe

计算时间

2023-09-07 18:11:07.945954

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: agm006121069).

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 agm006121069
data_agm006121069
_cell_length_a     7.65645
_cell_length_b     7.66397
_cell_length_c     7.65291
_cell_angle_alpha  59.95219
_cell_angle_beta   80.39416
_cell_angle_gamma  70.53343
_cell_volume       366.49267
_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 0.75709 0.08052 0.32361 1.00000
  Y2 Y 0.24291 0.59587 0.32361 1.00000
  Y3 Y 0.25014 0.24034 1.00000 1.00000
  Y4 Y 0.74986 0.75966 0.00000 1.00000
  Y5 Y 0.75709 0.40413 0.67639 1.00000
  Y6 Y 0.24291 0.91948 0.67639 1.00000
  Bi1 Bi 0.50000 0.17120 0.65759 1.00000
  Bi2 Bi 0.00000 0.33447 0.33105 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
  Bi4 Bi 1.00000 0.66553 0.66895 1.00000
  Bi5 Bi 0.50000 0.82880 0.34241 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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