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YAl2Zn8Cu

Alexandria ALEX

Alex-ID: agm004885576 · 空间群: C2/m (#12)

基础信息

化学式
YAl2Zn8Cu
Alex-ID
agm004885576
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
203.81
ų
晶胞参数 a
4.7140
Å
晶胞参数 b
4.7140
Å
晶胞参数 c
10.2150
Å
α 角
94.25
°
β 角
94.25
°
γ 角
64.33
°

组成

元素组成(原子分数)
组成信息
化学式
YAl2Zn8Cu
Y
1.00 · 8.3%
Al
2.00 · 16.7%
Zn
8.00 · 66.7%
Cu
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1699
eV/atom
形成能
-0.0538
eV/atom
校正后总能量
-28.9849
eV
原始总能量
-28.9849
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0229
eV
费米能级态密度
3.1519
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_304_spg12

分解产物

Al3Zn4 YAl7Cu5 Al2Cu Y2Zn17

计算时间

2022-08-10 04:56:04.693805

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: agm004885576).

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 agm004885576
data_agm004885576
_cell_length_a     4.71405
_cell_length_b     4.71405
_cell_length_c     10.21501
_cell_angle_alpha  94.25150
_cell_angle_beta   94.25150
_cell_angle_gamma  64.33134
_cell_volume       203.81268
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.66510 0.66510 0.33512 1.00000
  Al2 Al 0.33490 0.33490 0.66488 1.00000
  Zn1 Zn 0.83421 0.32537 0.80683 1.00000
  Zn2 Zn 0.66850 0.66850 0.03860 1.00000
  Zn3 Zn 0.68053 0.68053 0.61244 1.00000
  Zn4 Zn 0.31947 0.31947 0.38756 1.00000
  Zn5 Zn 0.33150 0.33150 0.96140 1.00000
  Zn6 Zn 0.32537 0.83421 0.80683 1.00000
  Zn7 Zn 0.67463 0.16579 0.19317 1.00000
  Zn8 Zn 0.16579 0.67463 0.19317 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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