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LiNd4Au3

Alexandria ALEX

Alex-ID: agm006106979 · 空间群: Pmm2 (#25)

基础信息

化学式
LiNd4Au3
Alex-ID
agm006106979
元素数
3
位点数
8
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
213.44
ų
晶胞参数 a
3.9381
Å
晶胞参数 b
4.8449
Å
晶胞参数 c
11.1867
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
LiNd4Au3
Au
3.00 · 37.5%
Nd
4.00 · 50.0%
Li
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0563
eV/atom
形成能
-0.5674
eV/atom
校正后总能量
-35.3749
eV
原始总能量
-35.3749
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0131
eV
费米能级态密度
7.5475
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_419_spg25

分解产物

Nd2Au NdAu LiNdAu

计算时间

2023-09-29 02:23:50.851572

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: agm006106979).

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 agm006106979
data_agm006106979
_cell_length_a     3.93812
_cell_length_b     4.84491
_cell_length_c     11.18672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.44095
_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
  Au1 Au 0.00000 0.50000 0.58512 1.00000
  Au2 Au 0.00000 0.00000 0.41855 1.00000
  Au3 Au 0.50000 0.00000 0.92762 1.00000
  Nd1 Nd 0.50000 0.50000 0.36481 1.00000
  Nd2 Nd 0.00000 0.50000 0.85487 1.00000
  Nd3 Nd 0.00000 0.00000 0.13989 1.00000
  Nd4 Nd 0.50000 0.00000 0.63986 1.00000
  Li1 Li 0.50000 0.50000 0.06929 1.00000
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