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NbMoW3

Alexandria ALEX

Alex-ID: agm005757964 · 空间群: C2/c (#15)

基础信息

化学式
NbMoW3
Alex-ID
agm005757964
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
346.70
ų
晶胞参数 a
7.2297
Å
晶胞参数 b
7.2349
Å
晶胞参数 c
7.2349
Å
α 角
94.81
°
β 角
74.56
°
γ 角
74.56
°

组成

元素组成(原子分数)
组成信息
化学式
NbMoW3
Nb
4.00 · 20.0%
Mo
4.00 · 20.0%
W
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.5684
eV/atom
形成能
0.4872
eV/atom
校正后总能量
-229.2966
eV
原始总能量
-229.2966
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0240
eV
费米能级态密度
18.5637
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5586_spg15

分解产物

NbW5 NbMo2W

计算时间

2023-07-04 21:13:15.949164

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: agm005757964).

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 agm005757964
data_agm005757964
_cell_length_a     7.22968
_cell_length_b     7.23492
_cell_length_c     7.23492
_cell_angle_alpha  94.81299
_cell_angle_beta   74.56010
_cell_angle_gamma  74.56011
_cell_volume       346.69521
_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 0.25000 0.91830 0.08170 1.00000
  Nb2 Nb 0.75000 0.08170 0.91830 1.00000
  Nb3 Nb 0.25000 0.35029 0.64971 1.00000
  Nb4 Nb 0.75000 0.64971 0.35029 1.00000
  Mo1 Mo 0.87560 0.61002 0.68733 1.00000
  Mo2 Mo 0.62440 0.31267 0.38998 1.00000
  Mo3 Mo 0.12440 0.38998 0.31267 1.00000
  Mo4 Mo 0.37560 0.68733 0.61002 1.00000
  W1 W 0.64579 0.76768 0.02432 1.00000
  W2 W 0.85421 0.97568 0.23232 1.00000
  W3 W 0.35421 0.23232 0.97568 1.00000
  W4 W 0.14579 0.02432 0.76768 1.00000
  W5 W 0.91316 0.36412 0.00309 1.00000
  W6 W 0.58684 0.99691 0.63588 1.00000
  W7 W 0.08684 0.63588 0.99691 1.00000
  W8 W 0.41316 0.00309 0.36412 1.00000
  W9 W 0.57391 0.44392 0.80166 1.00000
  W10 W 0.92609 0.19834 0.55608 1.00000
  W11 W 0.42609 0.55608 0.19834 1.00000
  W12 W 0.07391 0.80166 0.44392 1.00000
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