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Lu2AlCo3

Alexandria ALEX

Alex-ID: agm003200340 · 空间群: R-3m (#166)

基础信息

化学式
Lu2AlCo3
Alex-ID
agm003200340
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
92.14
ų
晶胞参数 a
4.9118
Å
晶胞参数 b
4.9118
Å
晶胞参数 c
4.9118
Å
α 角
64.54
°
β 角
64.54
°
γ 角
64.54
°

组成

元素组成(原子分数)
组成信息
化学式
Lu2AlCo3
Lu
2.00 · 33.3%
Al
1.00 · 16.7%
Co
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0414
eV/atom
形成能
-0.3713
eV/atom
校正后总能量
-36.3866
eV
原始总能量
-36.3866
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
6.5221
总磁矩
0.3594
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

Lu2AlCo2 LuCo2 AlCo

计算时间

2021-12-02 22:23:24.810627

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: agm003200340).

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 agm003200340
data_agm003200340
_cell_length_a     4.91179
_cell_length_b     4.91179
_cell_length_c     4.91179
_cell_angle_alpha  64.54431
_cell_angle_beta   64.54431
_cell_angle_gamma  64.54432
_cell_volume       92.14007
_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 0.62832 0.62832 0.62832 1.00000
  Lu2 Lu 0.37168 0.37168 0.37168 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
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