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Y2AlCu3

Alexandria ALEX

Alex-ID: agm005682172 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Y2AlCu3
Alex-ID
agm005682172
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
214.81
ų
晶胞参数 a
5.4311
Å
晶胞参数 b
5.4311
Å
晶胞参数 c
8.4091
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
Y2AlCu3
Y
4.00 · 33.3%
Al
2.00 · 16.7%
Cu
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0459
eV/atom
形成能
-0.2867
eV/atom
校正后总能量
-61.7428
eV
原始总能量
-61.7428
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0377
eV
费米能级态密度
7.3936
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

YCu2 YAlCu

计算时间

2023-08-26 17:58:16.238157

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: agm005682172).

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 agm005682172
data_agm005682172
_cell_length_a     5.43108
_cell_length_b     5.43108
_cell_length_c     8.40914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       214.81043
_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 0.66667 0.33333 0.44815 1.00000
  Y2 Y 0.33333 0.66667 0.55185 1.00000
  Y3 Y 0.33333 0.66667 0.94815 1.00000
  Y4 Y 0.66667 0.33333 0.05185 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.16615 0.33230 0.25000 1.00000
  Cu2 Cu 0.33230 0.16615 0.75000 1.00000
  Cu3 Cu 0.83385 0.66770 0.75000 1.00000
  Cu4 Cu 0.16615 0.83385 0.25000 1.00000
  Cu5 Cu 0.83385 0.16615 0.75000 1.00000
  Cu6 Cu 0.66770 0.83385 0.25000 1.00000
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