导航

HEAS Data Platform · 材料科学计算数据库

DyZnCu11

Alexandria ALEX

Alex-ID: agm005698194 · 空间群: C2/m (#12)

基础信息

化学式
DyZnCu11
Alex-ID
agm005698194
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
175.87
ų
晶胞参数 a
4.8572
Å
晶胞参数 b
6.5129
Å
晶胞参数 c
6.4537
Å
α 角
82.04
°
β 角
67.89
°
γ 角
68.40
°

组成

元素组成(原子分数)
组成信息
化学式
DyZnCu11
Dy
1.00 · 7.7%
Zn
1.00 · 7.7%
Cu
11.00 · 84.6%

能量与稳定性

凸包上方能量
0.0469
eV/atom
形成能
-0.0431
eV/atom
校正后总能量
-52.2012
eV
原始总能量
-52.2012
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1241
eV
费米能级态密度
5.0438
总磁矩
0.0000
μB

其他信息

原型 ID

ABC11_5_spg12

分解产物

DyZnCu4 Cu

计算时间

2023-06-29 14:34:34.581814

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: agm005698194).

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 agm005698194
data_agm005698194
_cell_length_a     4.85721
_cell_length_b     6.51286
_cell_length_c     6.45374
_cell_angle_alpha  82.03857
_cell_angle_beta   67.89471
_cell_angle_gamma  68.40368
_cell_volume       175.87449
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.27841 0.22041 0.22227 1.00000
  Cu2 Cu 0.72159 0.77959 0.77773 1.00000
  Cu3 Cu 0.49933 0.77959 0.22227 1.00000
  Cu4 Cu 0.50067 0.22041 0.77773 1.00000
  Cu5 Cu 0.34828 0.64800 0.64214 1.00000
  Cu6 Cu 0.65172 0.35200 0.35786 1.00000
  Cu7 Cu 0.00959 0.35200 0.64214 1.00000
  Cu8 Cu 0.99041 0.64800 0.35786 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.00000 0.00000 0.50000 1.00000
获取直接链接