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Y5Ga2Bi

Alexandria ALEX

Alex-ID: agm005916699 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Y5Ga2Bi
Alex-ID
agm005916699
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
436.51
ų
晶胞参数 a
8.1650
Å
晶胞参数 b
8.1650
Å
晶胞参数 c
8.7295
Å
α 角
117.88
°
β 角
117.88
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Y5Ga2Bi
Y
10.00 · 62.5%
Ga
4.00 · 25.0%
Bi
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6154
eV/atom
校正后总能量
-94.3561
eV
原始总能量
-94.3561
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
14.7981
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_62_spg140

分解产物

Y5Ga2Bi

计算时间

2023-08-25 06:02:36

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: agm005916699).

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 agm005916699
data_agm005916699
_cell_length_a     8.16503
_cell_length_b     8.16503
_cell_length_c     8.72949
_cell_angle_alpha  117.88312
_cell_angle_beta   117.88312
_cell_angle_gamma  90.00000
_cell_volume       436.50929
_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 0.51201 0.70610 0.71812 1.00000
  Y2 Y 0.79390 0.98799 0.28188 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Y5 Y 0.20610 0.01201 0.71812 1.00000
  Y6 Y 0.70610 0.20610 0.71812 1.00000
  Y7 Y 0.01201 0.51201 0.71812 1.00000
  Y8 Y 0.29390 0.79390 0.28188 1.00000
  Y9 Y 0.98799 0.48799 0.28188 1.00000
  Y10 Y 0.48799 0.29390 0.28188 1.00000
  Ga1 Ga 0.14846 0.35154 0.00000 1.00000
  Ga2 Ga 0.64846 0.14847 1.00000 1.00000
  Ga3 Ga 0.35153 0.85154 0.00000 1.00000
  Ga4 Ga 0.85153 0.64847 1.00000 1.00000
  Bi1 Bi 0.75000 0.75000 0.50000 1.00000
  Bi2 Bi 0.25000 0.25000 0.50000 1.00000
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