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Y3Ga8Ru3

Alexandria ALEX

Alex-ID: agm005679987 · 空间群: Immm (#71)

基础信息

化学式
Y3Ga8Ru3
Alex-ID
agm005679987
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
258.12
ų
晶胞参数 a
4.2082
Å
晶胞参数 b
8.2333
Å
晶胞参数 c
8.2333
Å
α 角
72.56
°
β 角
75.19
°
γ 角
75.19
°

组成

元素组成(原子分数)
组成信息
化学式
Y3Ga8Ru3
Y
3.00 · 21.4%
Ga
8.00 · 57.1%
Ru
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0489
eV/atom
形成能
-0.5421
eV/atom
校正后总能量
-79.0411
eV
原始总能量
-79.0411
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
6.9483
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

Y2Ga3Ru YGa3Ru Y2Ga4Ru3

计算时间

2023-06-29 09:46:50.852337

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: agm005679987).

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 agm005679987
data_agm005679987
_cell_length_a     4.20822
_cell_length_b     8.23326
_cell_length_c     8.23326
_cell_angle_alpha  72.56433
_cell_angle_beta   75.19310
_cell_angle_gamma  75.19310
_cell_volume       258.11562
_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 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.83322 0.16678 0.16678 1.00000
  Y3 Y 0.16678 0.83322 0.83322 1.00000
  Ga1 Ga 0.61887 0.09549 0.66678 1.00000
  Ga2 Ga 0.38113 0.90451 0.33322 1.00000
  Ga3 Ga 0.61887 0.66678 0.09549 1.00000
  Ga4 Ga 0.38113 0.33322 0.90451 1.00000
  Ga5 Ga 0.82948 0.80462 0.53643 1.00000
  Ga6 Ga 0.17052 0.19538 0.46357 1.00000
  Ga7 Ga 0.82948 0.53643 0.80462 1.00000
  Ga8 Ga 0.17052 0.46357 0.19538 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.77104 0.22896 1.00000
  Ru3 Ru 1.00000 0.22896 0.77104 1.00000
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