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LiDyAlZn6

Alexandria ALEX

Alex-ID: agm005073778 · 空间群: Imma (#74)

基础信息

化学式
LiDyAlZn6
Alex-ID
agm005073778
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
338.92
ų
晶胞参数 a
6.8677
Å
晶胞参数 b
8.9421
Å
晶胞参数 c
7.8892
Å
α 角
124.52
°
β 角
115.80
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiDyAlZn6
Li
2.00 · 11.1%
Dy
2.00 · 11.1%
Al
2.00 · 11.1%
Zn
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2741
eV/atom
形成能
-0.0024
eV/atom
校正后总能量
-35.9072
eV
原始总能量
-35.9072
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0772
eV
费米能级态密度
6.6602
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_128_spg74

分解产物

Li3Zn4 Li(DyZn8)2 Dy(AlZn)2

计算时间

2022-08-07 20:42:16.458520

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: agm005073778).

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 agm005073778
data_agm005073778
_cell_length_a     6.86773
_cell_length_b     8.94211
_cell_length_c     7.88920
_cell_angle_alpha  124.52258
_cell_angle_beta   115.80195
_cell_angle_gamma  90.00000
_cell_volume       338.92366
_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
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.69865 0.44865 0.39730 1.00000
  Dy2 Dy 0.30135 0.55135 0.60270 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.58050 0.83050 0.16100 1.00000
  Zn2 Zn 0.98645 0.23645 0.97290 1.00000
  Zn3 Zn 0.94452 0.14702 0.25825 1.00000
  Zn4 Zn 0.31373 0.61123 0.25825 1.00000
  Zn5 Zn 0.31373 0.14702 0.25825 1.00000
  Zn6 Zn 0.94452 0.61123 0.25825 1.00000
  Zn7 Zn 0.41950 0.16950 0.83900 1.00000
  Zn8 Zn 0.01355 0.76355 0.02710 1.00000
  Zn9 Zn 0.05548 0.85298 0.74175 1.00000
  Zn10 Zn 0.68627 0.38877 0.74175 1.00000
  Zn11 Zn 0.68627 0.85298 0.74175 1.00000
  Zn12 Zn 0.05548 0.38877 0.74175 1.00000
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