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LuAl4Zn

Alexandria ALEX

Alex-ID: agm002196366 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式
LuAl4Zn
Alex-ID
agm002196366
元素数
3
位点数
12
空间群
Pmma (#51)
晶系
orthorhombic
体积
221.65
ų
晶胞参数 a
3.9996
Å
晶胞参数 b
6.8117
Å
晶胞参数 c
8.1358
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LuAl4Zn
Zn
2.00 · 16.7%
Lu
2.00 · 16.7%
Al
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1508
eV/atom
形成能
-0.1264
eV/atom
校正后总能量
-43.0794
eV
原始总能量
-43.0794
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0108
eV
费米能级态密度
4.7914
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_6_spg51

分解产物

Al6Zn LuAl3 Al3Zn4

计算时间

2018-07-16 13:59:25

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: agm002196366).

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 agm002196366
data_agm002196366
_cell_length_a     3.99958
_cell_length_b     6.81170
_cell_length_c     8.13581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.65174
_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
  Zn1 Zn 0.00000 0.22454 0.75000 1.00000
  Zn2 Zn 0.00000 0.77546 0.25000 1.00000
  Lu1 Lu 0.00000 0.63449 0.75000 1.00000
  Lu2 Lu 0.00000 0.36551 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.95819 0.75000 1.00000
  Al4 Al 0.50000 0.04181 0.25000 1.00000
  Al5 Al 0.50000 0.68859 0.04921 1.00000
  Al6 Al 0.50000 0.31141 0.95079 1.00000
  Al7 Al 0.50000 0.68859 0.45079 1.00000
  Al8 Al 0.50000 0.31141 0.54921 1.00000
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