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Li2(NdZn3)3

Alexandria ALEX

Alex-ID: agm005604841 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Li2(NdZn3)3
Alex-ID
agm005604841
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
270.45
ų
晶胞参数 a
4.5416
Å
晶胞参数 b
8.3927
Å
晶胞参数 c
8.3927
Å
α 角
63.07
°
β 角
74.30
°
γ 角
74.30
°

组成

元素组成（原子分数）
组成信息
化学式
Li2(NdZn3)3
Li
2.00 · 14.3%
Nd
3.00 · 21.4%
Zn
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0099
eV/atom
形成能
-0.2980
eV/atom
校正后总能量
-33.8209
eV
原始总能量
-33.8209
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
9.2562
总磁矩
0.0003
μB

其他信息

原型 ID

A2B3C9_126_spg71

分解产物

NdZn3 Li2NdZn4 NdZn2

计算时间

2023-06-14 06:50:31.563291

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: agm005604841).

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 agm005604841
data_agm005604841
_cell_length_a     4.54157
_cell_length_b     8.39267
_cell_length_c     8.39267
_cell_angle_alpha  63.06799
_cell_angle_beta   74.30193
_cell_angle_gamma  74.30193
_cell_volume       270.44822
_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 0.31443 0.68557 1.00000
  Li2 Li 0.50000 0.68557 0.31443 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.70844 0.29156 0.29156 1.00000
  Nd3 Nd 0.29156 0.70844 0.70844 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.65980 0.98453 0.69587 1.00000
  Zn3 Zn 0.34020 0.01547 0.30413 1.00000
  Zn4 Zn 0.65980 0.69587 0.98453 1.00000
  Zn5 Zn 0.34020 0.30413 0.01547 1.00000
  Zn6 Zn 0.86511 0.84873 0.42106 1.00000
  Zn7 Zn 0.13489 0.15127 0.57894 1.00000
  Zn8 Zn 0.86511 0.42106 0.84873 1.00000
  Zn9 Zn 0.13489 0.57894 0.15127 1.00000
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