导航

HEAS Data Platform · 材料科学计算数据库

Dy2NbRu3

Alexandria ALEX

Alex-ID: agm005708629 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Dy2NbRu3
Alex-ID
agm005708629
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
220.80
ų
晶胞参数 a
4.6835
Å
晶胞参数 b
7.3896
Å
晶胞参数 c
6.7264
Å
α 角
90.00
°
β 角
90.00
°
γ 角
71.52
°

组成

元素组成（原子分数）
组成信息
化学式
Dy2NbRu3
Dy
4.00 · 33.3%
Nb
2.00 · 16.7%
Ru
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3587
eV/atom
校正后总能量
-98.5143
eV
原始总能量
-98.5143
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
2.7507
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2157_spg65

分解产物

Dy2NbRu3

计算时间

2023-08-23 00:40:53.590898

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: agm005708629).

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 agm005708629
data_agm005708629
_cell_length_a     4.68346
_cell_length_b     7.38959
_cell_length_c     6.72642
_cell_angle_alpha  89.99987
_cell_angle_beta   89.99957
_cell_angle_gamma  71.52471
_cell_volume       220.79533
_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 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.33414 0.33172 0.50000 1.00000
  Dy4 Dy 0.66586 0.66828 0.50000 1.00000
  Nb1 Nb 0.33194 0.33613 0.00000 1.00000
  Nb2 Nb 0.66806 0.66387 0.00000 1.00000
  Ru1 Ru 0.82671 0.34655 0.77361 1.00000
  Ru2 Ru 0.50000 0.00000 0.23280 1.00000
  Ru3 Ru 0.17329 0.65345 0.22639 1.00000
  Ru4 Ru 0.82673 0.34655 0.22639 1.00000
  Ru5 Ru 0.17327 0.65345 0.77361 1.00000
  Ru6 Ru 0.50000 0.00000 0.76720 1.00000
获取直接链接