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Y8CuAg2

Alexandria ALEX

Alex-ID: agm003528014 · 空间群: C2/m (#12)

基础信息

化学式
Y8CuAg2
Alex-ID
agm003528014
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
304.00
ų
晶胞参数 a
5.2107
Å
晶胞参数 b
6.8645
Å
晶胞参数 c
9.2443
Å
α 角
105.92
°
β 角
106.37
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y8CuAg2
Y
8.00 · 72.7%
Cu
1.00 · 9.1%
Ag
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0409
eV/atom
形成能
-0.1208
eV/atom
校正后总能量
-62.8958
eV
原始总能量
-62.8958
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
11.7690
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

YCu Y YAg

计算时间

2022-03-15 03:34:24.186699

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: agm003528014).

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 agm003528014
data_agm003528014
_cell_length_a     5.21066
_cell_length_b     6.86447
_cell_length_c     9.24434
_cell_angle_alpha  105.92375
_cell_angle_beta   106.36945
_cell_angle_gamma  90.00000
_cell_volume       304.00489
_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 0.40908 0.55276 0.81815 1.00000
  Y2 Y 0.66242 0.97396 0.32485 1.00000
  Y3 Y 0.80003 0.68507 0.60005 1.00000
  Y4 Y 0.97181 0.21541 0.94361 1.00000
  Y5 Y 0.19997 0.31493 0.39995 1.00000
  Y6 Y 0.33758 0.02604 0.67515 1.00000
  Y7 Y 0.59092 0.44724 0.18185 1.00000
  Y8 Y 0.02819 0.78459 0.05639 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.81534 0.27572 0.63067 1.00000
  Ag2 Ag 0.18466 0.72428 0.36933 1.00000
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