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Y3Er3TcAu2

Alexandria ALEX

Alex-ID: agm037486296 · 空间群: P-62m (#189)

基础信息

化学式
Y3Er3TcAu2
Alex-ID
agm037486296
元素数
4
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
230.14
ų
晶胞参数 a
7.5698
Å
晶胞参数 b
7.5698
Å
晶胞参数 c
4.6376
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y3Er3TcAu2
Y
3.00 · 33.3%
Er
3.00 · 33.3%
Tc
1.00 · 11.1%
Au
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0071
eV/atom
形成能
-0.4820
eV/atom
校正后总能量
-54.3362
eV
原始总能量
-54.3362
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
9.0685
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D3_61_spg1

分解产物

Er3Tc Y2Au YErAu ErTc2

计算时间

2024-11-13 22:57:46.008865

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: agm037486296).

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 agm037486296
data_agm037486296
_cell_length_a     7.56983
_cell_length_b     7.56983
_cell_length_c     4.63759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       230.14155
_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 0.59829 0.59829 0.50000 1.00000
  Y2 Y 0.00000 0.40171 0.50000 1.00000
  Y3 Y 0.40171 0.00000 0.50000 1.00000
  Er1 Er 0.74957 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.74957 0.00000 1.00000
  Er3 Er 0.25043 0.25043 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.66667 0.33333 0.00000 1.00000
  Au2 Au 0.33333 0.66667 0.00000 1.00000
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