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CoMo3W5

Alexandria ALEX

Alex-ID: agm072490171 · 空间群: Cm (#8)

基础信息

化学式
CoMo3W5
Alex-ID
agm072490171
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
140.69
ų
晶胞参数 a
5.2216
Å
晶胞参数 b
5.2216
Å
晶胞参数 c
6.8718
Å
α 角
78.11
°
β 角
78.11
°
γ 角
50.46
°

组成

元素组成(原子分数)
组成信息
化学式
CoMo3W5
Co
1.00 · 11.1%
Mo
3.00 · 33.3%
W
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1404
eV/atom
形成能
0.1058
eV/atom
校正后总能量
-103.4304
eV
原始总能量
-103.4304
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
6.8332
总磁矩
2.1575
μB

其他信息

原型 ID

AB3C5_1240_spg1

分解产物

MoW6 Mo4W Co3W

计算时间

2024-09-24 02:55:49.046570

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: agm072490171).

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 agm072490171
data_agm072490171
_cell_length_a     5.22156
_cell_length_b     5.22156
_cell_length_c     6.87185
_cell_angle_alpha  78.10995
_cell_angle_beta   78.10995
_cell_angle_gamma  50.46189
_cell_volume       140.69335
_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
  Co1 Co 0.22416 0.22416 0.71397 1.00000
  Mo1 Mo 0.77892 0.77892 0.38765 1.00000
  Mo2 Mo 0.00193 0.00193 0.04591 1.00000
  Mo3 Mo 0.44629 0.44629 0.38451 1.00000
  W1 W 0.11313 0.11313 0.38084 1.00000
  W2 W 0.55664 0.55664 0.71247 1.00000
  W3 W 0.33531 0.33531 0.04872 1.00000
  W4 W 0.89195 0.89195 0.71664 1.00000
  W5 W 0.66910 0.66910 0.04243 1.00000
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