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Li2NdCo3

Alexandria ALEX

Alex-ID: agm034709544 · 空间群: P6/mmm (#191)

基础信息

化学式
Li2NdCo3
Alex-ID
agm034709544
元素数
3
位点数
6
空间群
P6/mmm (#191)
晶系
hexagonal
体积
87.45
ų
晶胞参数 a
4.9594
Å
晶胞参数 b
4.9594
Å
晶胞参数 c
4.1057
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
Li2NdCo3
Li
2.00 · 33.3%
Nd
1.00 · 16.7%
Co
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.1687
eV/atom
形成能
0.1303
eV/atom
校正后总能量
-29.1894
eV
原始总能量
-29.1894
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
3.8678
总磁矩
3.0829
μB

其他信息

原型 ID

AB2C3_659_spg191

分解产物

Nd2Co17 Li NdCo

计算时间

2025-04-13 19:12:07

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: agm034709544).

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 agm034709544
data_agm034709544
_cell_length_a     4.95944
_cell_length_b     4.95944
_cell_length_c     4.10569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       87.45444
_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 0.66667 0.33333 0.00000 1.00000
  Li2 Li 0.33333 0.66667 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
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