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NbW

Alexandria ALEX

Alex-ID: agm007999864 · 空间群: Cm (#8)

基础信息

化学式
NbW
Alex-ID
agm007999864
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
102.40
ų
晶胞参数 a
5.3995
Å
晶胞参数 b
5.3995
Å
晶胞参数 c
6.4866
Å
α 角
72.57
°
β 角
107.43
°
γ 角
145.23
°

组成

元素组成(原子分数)
组成信息
化学式
NbW
Nb
3.00 · 50.0%
W
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0217
eV/atom
形成能
-0.0570
eV/atom
校正后总能量
-69.4105
eV
原始总能量
-69.4105
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.7036
总磁矩
0.0000
μB

其他信息

原型 ID

AB_1532_spg8

分解产物

NbW

计算时间

2025-04-15 01:54:43

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: agm007999864).

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 agm007999864
data_agm007999864
_cell_length_a     5.39948
_cell_length_b     5.39948
_cell_length_c     6.48664
_cell_angle_alpha  72.56955
_cell_angle_beta   107.43045
_cell_angle_gamma  145.22879
_cell_volume       102.40104
_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 0.03153 0.96847 0.05728 1.00000
  Nb2 Nb 0.35967 0.64033 0.22395 1.00000
  Nb3 Nb 0.35886 0.64114 0.71884 1.00000
  W1 W 0.69231 0.30769 0.39113 1.00000
  W2 W 0.03216 0.96784 0.55773 1.00000
  W3 W 0.69158 0.30842 0.88440 1.00000
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