导航

HEAS Data Platform · 材料科学计算数据库

Y2Nb3Re7

Alexandria ALEX

Alex-ID: agm025741981 · 空间群: R-3m (#166)

基础信息

化学式
Y2Nb3Re7
Alex-ID
agm025741981
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
216.71
ų
晶胞参数 a
5.3364
Å
晶胞参数 b
5.3364
Å
晶胞参数 c
9.3159
Å
α 角
73.30
°
β 角
106.70
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Nb3Re7
Y
2.00 · 16.7%
Nb
3.00 · 25.0%
Re
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1634
eV/atom
形成能
-0.0843
eV/atom
校正后总能量
-131.2840
eV
原始总能量
-131.2840
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
12.8406
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

NbRe YRe2

计算时间

2025-05-17 16:31:08

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: agm025741981).

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 agm025741981
data_agm025741981
_cell_length_a     5.33637
_cell_length_b     5.33637
_cell_length_c     9.31591
_cell_angle_alpha  73.29520
_cell_angle_beta   106.70480
_cell_angle_gamma  120.00677
_cell_volume       216.70827
_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 0.18862 0.81138 0.56610 1.00000
  Y2 Y 0.81138 0.18862 0.43390 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.31296 0.68704 0.93858 1.00000
  Nb3 Nb 0.68704 0.31296 0.06142 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75338 0.74253 0.76403 1.00000
  Re3 Re 0.75338 0.24662 0.76374 1.00000
  Re4 Re 0.25747 0.24662 0.76403 1.00000
  Re5 Re 0.24662 0.25747 0.23597 1.00000
  Re6 Re 0.74253 0.75338 0.23597 1.00000
  Re7 Re 0.24662 0.75338 0.23626 1.00000
获取直接链接