导航

HEAS Data Platform · 材料科学计算数据库

YNb5Ru6

Alexandria ALEX

Alex-ID: agm006136331 · 空间群: Cmmm (#65)

基础信息

化学式
YNb5Ru6
Alex-ID
agm006136331
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
201.65
ų
晶胞参数 a
4.4347
Å
晶胞参数 b
6.8236
Å
晶胞参数 c
7.0222
Å
α 角
90.00
°
β 角
108.38
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
YNb5Ru6
Y
1.00 · 8.3%
Ru
6.00 · 50.0%
Nb
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0443
eV/atom
形成能
-0.2264
eV/atom
校正后总能量
-115.1838
eV
原始总能量
-115.1837
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
12.2838
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

YNbRu2 Nb3Ru5 Nb5Ru3

计算时间

2023-09-12 07:04:38.484100

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: agm006136331).

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 agm006136331
data_agm006136331
_cell_length_a     4.43475
_cell_length_b     6.82362
_cell_length_c     7.02216
_cell_angle_alpha  89.99998
_cell_angle_beta   108.38365
_cell_angle_gamma  89.99994
_cell_volume       201.65329
_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 0.00000 1.00000
  Ru1 Ru 0.82935 0.72441 0.65874 1.00000
  Ru2 Ru 0.82935 0.27559 0.65874 1.00000
  Ru3 Ru 0.50000 0.27052 0.00000 1.00000
  Ru4 Ru 0.50000 0.72948 1.00000 1.00000
  Ru5 Ru 0.17065 0.72441 0.34126 1.00000
  Ru6 Ru 0.17065 0.27559 0.34126 1.00000
  Nb1 Nb 0.66568 0.50000 0.33131 1.00000
  Nb2 Nb 0.32086 0.00000 0.63949 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.67914 1.00000 0.36051 1.00000
  Nb5 Nb 0.33432 0.50000 0.66869 1.00000
获取直接链接