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Mo3W5

Alexandria ALEX

Alex-ID: agm005519682 · 空间群: Fmm2 (#42)

基础信息

化学式
Mo3W5
Alex-ID
agm005519682
元素数
2
位点数
16
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
264.11
ų
晶胞参数 a
5.0561
Å
晶胞参数 b
7.9869
Å
晶胞参数 c
7.3500
Å
α 角
96.30
°
β 角
110.12
°
γ 角
71.38
°

组成

元素组成(原子分数)
组成信息
化学式
Mo3W5
Mo
6.00 · 37.5%
W
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.3477
eV/atom
形成能
0.3197
eV/atom
校正后总能量
-189.4030
eV
原始总能量
-189.4030
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0441
eV
费米能级态密度
12.3712
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_424_spg8

分解产物

MoW6 Mo4W

计算时间

2023-07-23 18:29:23

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: agm005519682).

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 agm005519682
data_agm005519682
_cell_length_a     5.05615
_cell_length_b     7.98686
_cell_length_c     7.35000
_cell_angle_alpha  96.30497
_cell_angle_beta   110.11768
_cell_angle_gamma  71.37585
_cell_volume       264.10952
_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
  Mo1 Mo 0.22251 0.00109 0.94535 1.00000
  Mo2 Mo 0.72286 0.00091 0.94539 1.00000
  Mo3 Mo 0.69942 0.49873 0.89659 1.00000
  Mo4 Mo 0.32709 0.49923 0.15297 1.00000
  Mo5 Mo 0.82881 0.87744 0.53414 1.00000
  Mo6 Mo 0.20652 0.12085 0.53373 1.00000
  W1 W 0.75131 0.50046 0.49796 1.00000
  W2 W 0.24678 0.50051 0.49789 1.00000
  W3 W 0.22095 0.84484 0.28780 1.00000
  W4 W 0.73671 0.21694 0.69020 1.00000
  W5 W 0.26252 0.31632 0.83990 1.00000
  W6 W 0.72938 0.72041 0.17928 1.00000
  W7 W 0.45511 0.78268 0.69276 1.00000
  W8 W 0.56730 0.15455 0.28814 1.00000
  W9 W 0.95106 0.27998 0.18213 1.00000
  W10 W 0.07833 0.68506 0.84228 1.00000
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