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Yb3Ga8Cu3

Alexandria ALEX

Alex-ID: agm077828481 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Yb3Ga8Cu3
Alex-ID
agm077828481
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
252.33
ų
晶胞参数 a
8.0849
Å
晶胞参数 b
8.0849
Å
晶胞参数 c
8.0849
Å
α 角
149.16
°
β 角
108.08
°
γ 角
80.27
°

组成

元素组成（原子分数）
组成信息
化学式
Yb3Ga8Cu3
Yb
3.00 · 21.4%
Ga
8.00 · 57.1%
Cu
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0183
eV/atom
形成能
-0.4115
eV/atom
校正后总能量
-47.0532
eV
原始总能量
-47.0532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
44.4755
总磁矩
-0.1902
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

YbGa4Cu YbGa2Cu

计算时间

2025-01-12 19:41:08

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: agm077828481).

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 agm077828481
data_agm077828481
_cell_length_a     8.08489
_cell_length_b     8.08489
_cell_length_c     8.08489
_cell_angle_alpha  149.15971
_cell_angle_beta   108.07987
_cell_angle_gamma  80.27368
_cell_volume       252.33381
_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
  Yb1 Yb 0.70314 0.20314 0.50000 1.00000
  Yb2 Yb 0.29686 0.79686 0.50000 1.00000
  Yb3 Yb 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.01569 0.15393 0.86177 1.00000
  Ga2 Ga 0.98431 0.84607 0.13823 1.00000
  Ga3 Ga 0.29216 0.15393 0.13823 1.00000
  Ga4 Ga 0.70784 0.84607 0.86177 1.00000
  Ga5 Ga 0.15974 0.36991 0.78983 1.00000
  Ga6 Ga 0.84026 0.63009 0.21017 1.00000
  Ga7 Ga 0.58008 0.36991 0.21017 1.00000
  Ga8 Ga 0.41992 0.63009 0.78983 1.00000
  Cu1 Cu 0.68020 0.00000 0.68020 1.00000
  Cu2 Cu 0.31980 0.00000 0.31980 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
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