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Nb2W5

Alexandria ALEX

Alex-ID: agm008708166 · 空间群: C2/m (#12)

基础信息

化学式
Nb2W5
Alex-ID
agm008708166
元素数
2
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
116.45
ų
晶胞参数 a
5.3319
Å
晶胞参数 b
5.3319
Å
晶胞参数 c
5.3453
Å
α 角
84.86
°
β 角
95.14
°
γ 角
129.64
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2W5
Nb
2.00 · 28.6%
W
5.00 · 71.4%

能量与稳定性

凸包上方能量
0.0112
eV/atom
形成能
-0.0670
eV/atom
校正后总能量
-85.3746
eV
原始总能量
-85.3746
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0232
eV
费米能级态密度
2.9174
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_23_spg12

分解产物

Nb2W5

计算时间

2025-04-18 15:47:14

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: agm008708166).

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 agm008708166
data_agm008708166
_cell_length_a     5.33191
_cell_length_b     5.33191
_cell_length_c     5.34528
_cell_angle_alpha  84.86093
_cell_angle_beta   95.13907
_cell_angle_gamma  129.63974
_cell_volume       116.44714
_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
  Nb1 Nb 0.21411 0.78589 0.85535 1.00000
  Nb2 Nb 0.78589 0.21411 0.14465 1.00000
  W1 W 0.07172 0.92828 0.28888 1.00000
  W2 W 0.92828 0.07172 0.71112 1.00000
  W3 W 0.50000 0.50000 0.00000 1.00000
  W4 W 0.35798 0.64202 0.42878 1.00000
  W5 W 0.64202 0.35798 0.57122 1.00000
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