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Dy3Ga2Cu9

Alexandria ALEX

Alex-ID: agm005602884 · 空间群: Immm (#71)

基础信息

化学式
Dy3Ga2Cu9
Alex-ID
agm005602884
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
227.25
ų
晶胞参数 a
4.2197
Å
晶胞参数 b
7.8678
Å
晶胞参数 c
7.8678
Å
α 角
66.73
°
β 角
74.45
°
γ 角
74.45
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Ga2Cu9
Dy
3.00 · 21.4%
Ga
2.00 · 14.3%
Cu
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0389
eV/atom
形成能
-0.2343
eV/atom
校正后总能量
-60.5898
eV
原始总能量
-60.5898
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0465
eV
费米能级态密度
6.8609
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_126_spg71

分解产物

DyCu5 DyGaCu Cu

计算时间

2023-06-14 00:43:16.945043

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: agm005602884).

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 agm005602884
data_agm005602884
_cell_length_a     4.21970
_cell_length_b     7.86781
_cell_length_c     7.86781
_cell_angle_alpha  66.72585
_cell_angle_beta   74.44505
_cell_angle_gamma  74.44505
_cell_volume       227.24953
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.70706 0.29294 0.29294 1.00000
  Dy3 Dy 0.29294 0.70706 0.70706 1.00000
  Ga1 Ga 0.50000 0.30994 0.69006 1.00000
  Ga2 Ga 0.50000 0.69006 0.30994 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.66433 0.97907 0.69227 1.00000
  Cu3 Cu 0.33567 0.02093 0.30773 1.00000
  Cu4 Cu 0.66433 0.69227 0.97907 1.00000
  Cu5 Cu 0.33567 0.30773 0.02093 1.00000
  Cu6 Cu 0.86746 0.84691 0.41817 1.00000
  Cu7 Cu 0.13254 0.15309 0.58183 1.00000
  Cu8 Cu 0.86746 0.41817 0.84691 1.00000
  Cu9 Cu 0.13254 0.58183 0.15309 1.00000
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