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La6CeNd2

Alexandria ALEX

Alex-ID: agm005646986 · 空间群: P-6m2 (#187)

基础信息

化学式
La6CeNd2
Alex-ID
agm005646986
元素数
3
位点数
9
空间群
P-6m2 (#187)
晶系
hexagonal
体积
324.56
ų
晶胞参数 a
3.6794
Å
晶胞参数 b
3.6794
Å
晶胞参数 c
27.6829
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
La6CeNd2
La
6.00 · 66.7%
Ce
1.00 · 11.1%
Nd
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0852
eV/atom
形成能
0.0796
eV/atom
校正后总能量
-44.3272
eV
原始总能量
-44.3272
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
19.0181
总磁矩
0.7828
μB

其他信息

原型 ID

AB2C6_638_spg187

分解产物

La2Nd La5Nd Ce

计算时间

2023-07-14 11:10:13.402806

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: agm005646986).

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 agm005646986
data_agm005646986
_cell_length_a     3.67938
_cell_length_b     3.67938
_cell_length_c     27.68293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       324.55808
_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
  La1 La 0.33333 0.66667 0.89578 1.00000
  La2 La 0.00000 0.00000 0.43806 1.00000
  La3 La 0.00000 0.00000 0.78114 1.00000
  La4 La 0.00000 0.00000 0.21886 1.00000
  La5 La 0.00000 0.00000 0.56194 1.00000
  La6 La 0.33333 0.66667 0.10422 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33333 0.66667 0.32987 1.00000
  Nd2 Nd 0.33333 0.66667 0.67013 1.00000
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