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Y3(ZnRu)2

Alexandria ALEX

Alex-ID: agm009408488 · 空间群: P-1 (#2)

基础信息

化学式
Y3(ZnRu)2
Alex-ID
agm009408488
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
151.07
ų
晶胞参数 a
4.0155
Å
晶胞参数 b
5.6536
Å
晶胞参数 c
6.7162
Å
α 角
88.76
°
β 角
94.63
°
γ 角
96.20
°

组成

元素组成(原子分数)
组成信息
化学式
Y3(ZnRu)2
Y
3.00 · 42.9%
Zn
2.00 · 28.6%
Ru
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1504
eV/atom
形成能
-0.2225
eV/atom
校正后总能量
-42.0546
eV
原始总能量
-42.0546
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
4.5152
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_21_spg12

分解产物

Y2ZnRu YZn2 YRu2

计算时间

2024-05-17 08:32:36.159941

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: agm009408488).

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 agm009408488
data_agm009408488
_cell_length_a     4.01554
_cell_length_b     5.65358
_cell_length_c     6.71621
_cell_angle_alpha  88.75605
_cell_angle_beta   94.62570
_cell_angle_gamma  96.20458
_cell_volume       151.07275
_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 0.00000 0.00000 1.00000
  Y2 Y 0.75867 0.24684 0.54803 1.00000
  Y3 Y 0.24133 0.75316 0.45197 1.00000
  Zn1 Zn 0.75026 0.52256 0.12644 1.00000
  Zn2 Zn 0.24974 0.47744 0.87356 1.00000
  Ru1 Ru 0.78939 0.73251 0.75301 1.00000
  Ru2 Ru 0.21061 0.26749 0.24699 1.00000
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