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Lu3Co7W2

Alexandria ALEX

Alex-ID: agm101796152 · 空间群: R-3m (#166)

基础信息

化学式
Lu3Co7W2
Alex-ID
agm101796152
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
178.92
ų
晶胞参数 a
8.4644
Å
晶胞参数 b
8.4644
Å
晶胞参数 c
8.4644
Å
α 角
35.08
°
β 角
35.08
°
γ 角
35.08
°

组成

元素组成(原子分数)
组成信息
化学式
Lu3Co7W2
Lu
3.00 · 25.0%
Co
7.00 · 58.3%
W
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0724
eV/atom
形成能
-0.1442
eV/atom
校正后总能量
-91.0668
eV
原始总能量
-91.0668
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0217
eV
费米能级态密度
11.7532
总磁矩
3.5875
μB

其他信息

原型 ID

A2B3C7_54_spg12

分解产物

Co3W LuCo2 W

计算时间

2025-05-15 23:05:36

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: agm101796152).

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 agm101796152
data_agm101796152
_cell_length_a     8.46438
_cell_length_b     8.46438
_cell_length_c     8.46438
_cell_angle_alpha  35.08489
_cell_angle_beta   35.08489
_cell_angle_gamma  35.08489
_cell_volume       178.92050
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.86000 0.86000 0.86000 1.00000
  Lu3 Lu 0.14000 0.14000 0.14000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.41530 0.41530 0.91460 1.00000
  Co3 Co 0.91460 0.41530 0.41530 1.00000
  Co4 Co 0.41530 0.91460 0.41530 1.00000
  Co5 Co 0.58470 0.58470 0.08540 1.00000
  Co6 Co 0.58470 0.08540 0.58470 1.00000
  Co7 Co 0.08540 0.58470 0.58470 1.00000
  W1 W 0.66755 0.66755 0.66755 1.00000
  W2 W 0.33245 0.33245 0.33245 1.00000
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