Y3Bi2Sb

Alexandria ALEX

Alex-ID: agm005643753 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Y3Bi2Sb

Alex-ID

agm005643753

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

748.37

Å³

晶胞参数 a

7.7105

晶胞参数 b

7.7105

晶胞参数 c

14.0731

α 角

100.53

β 角

100.53

γ 角

109.46

组成

元素组成（原子分数）

组成信息

化学式

Y3Bi2Sb

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0013

eV/atom

形成能

-0.9878

eV/atom

校正后总能量

-148.8008

原始总能量

-148.8007

电子结构

间接带隙

0.0000

直接带隙

0.0025

费米能级态密度

2.8229

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Y4Bi3Sb Y3BiSb2

计算时间

2023-08-25 09:11:04.099960

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: agm005643753).

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 agm005643753
data_agm005643753
_cell_length_a     7.71047
_cell_length_b     7.71047
_cell_length_c     14.07313
_cell_angle_alpha  100.52699
_cell_angle_beta   100.52698
_cell_angle_gamma  109.45569
_cell_volume       748.36737
_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 0.16591 0.67015 0.83129 1.00000
  Y2 Y 0.66538 0.16113 0.83129 1.00000
  Y3 Y 0.08409 0.07985 0.66871 1.00000
  Y4 Y 0.58462 0.58887 0.66871 1.00000
  Y5 Y 0.00517 0.50517 0.50000 1.00000
  Y6 Y 0.49483 0.99483 0.50000 1.00000
  Y7 Y 0.41113 0.41538 0.33129 1.00000
  Y8 Y 0.92015 0.91591 0.33129 1.00000
  Y9 Y 0.83887 0.33462 0.16871 1.00000
  Y10 Y 0.32985 0.83409 0.16871 1.00000
  Y11 Y 0.24483 0.24483 1.00000 1.00000
  Y12 Y 0.75517 0.75517 0.00000 1.00000
  Bi1 Bi 0.99949 0.49949 0.99898 1.00000
  Bi2 Bi 0.41730 0.41730 0.83460 1.00000
  Bi3 Bi 0.83270 0.33270 0.66540 1.00000
  Bi4 Bi 0.25051 0.25051 0.50102 1.00000
  Bi5 Bi 0.74949 0.74949 0.49898 1.00000
  Bi6 Bi 0.66730 0.16730 0.33460 1.00000
  Bi7 Bi 0.58270 0.58270 0.16540 1.00000
  Bi8 Bi 0.50051 0.00051 0.00102 1.00000
  Sb1 Sb 0.91668 0.91668 0.83336 1.00000
  Sb2 Sb 0.33332 0.83332 0.66664 1.00000
  Sb3 Sb 0.16668 0.66668 0.33336 1.00000
  Sb4 Sb 0.08332 0.08332 0.16664 1.00000

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