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LiNd2Zn5

Alexandria ALEX

Alex-ID: agm005993293 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LiNd2Zn5
Alex-ID
agm005993293
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
329.71
ų
晶胞参数 a
4.4178
Å
晶胞参数 b
8.5580
Å
晶胞参数 c
9.0264
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.96
°

组成

元素组成（原子分数）
组成信息
化学式
LiNd2Zn5
Li
2.00 · 12.5%
Nd
4.00 · 25.0%
Zn
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0907
eV/atom
形成能
-0.2289
eV/atom
校正后总能量
-39.3625
eV
原始总能量
-39.3625
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
14.0935
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C5_146_spg63

分解产物

Li2NdZn4 NdZn2

计算时间

2023-08-28 10:50:41

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: agm005993293).

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 agm005993293
data_agm005993293
_cell_length_a     4.41784
_cell_length_b     8.55797
_cell_length_c     9.02645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.95812
_cell_volume       329.70557
_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 0.44512 0.89024 0.75000 1.00000
  Li2 Li 0.55488 0.10976 0.25000 1.00000
  Nd1 Nd 0.79760 0.59519 0.75000 1.00000
  Nd2 Nd 0.20240 0.40481 0.25000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.18584 0.37169 0.89379 1.00000
  Zn2 Zn 0.81416 0.62831 0.10621 1.00000
  Zn3 Zn 0.18584 0.37169 0.60621 1.00000
  Zn4 Zn 0.81416 0.62831 0.39379 1.00000
  Zn5 Zn 0.35089 0.70177 0.97860 1.00000
  Zn6 Zn 0.64911 0.29823 0.02140 1.00000
  Zn7 Zn 0.35089 0.70177 0.52140 1.00000
  Zn8 Zn 0.64911 0.29823 0.47860 1.00000
  Zn9 Zn 0.59907 0.19815 0.75000 1.00000
  Zn10 Zn 0.40093 0.80185 0.25000 1.00000
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