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Li6Nd2In9

Alexandria ALEX

Alex-ID: agm005657525 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
Li6Nd2In9
Alex-ID
agm005657525
元素数
3
位点数
17
空间群
P6/mmm (#191)
晶系
hexagonal
体积
427.14
ų
晶胞参数 a
5.9625
Å
晶胞参数 b
5.9625
Å
晶胞参数 c
13.8733
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
Li6Nd2In9
Li
6.00 · 35.3%
Nd
2.00 · 11.8%
In
9.00 · 52.9%

能量与稳定性

凸包上方能量
0.1942
eV/atom
形成能
-0.1648
eV/atom
校正后总能量
-48.7564
eV
原始总能量
-48.7564
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
8.2131
总磁矩
0.0000
μB

其他信息

原型 ID

A2B6C9_22_spg191

分解产物

LiNdIn2 Li3In2 NdIn3

计算时间

2023-06-18 19:52:59.773517

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: agm005657525).

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 agm005657525
data_agm005657525
_cell_length_a     5.96253
_cell_length_b     5.96252
_cell_length_c     13.87330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       427.14056
_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 0.33333 0.66667 0.00000 1.00000
  Li2 Li 0.66667 0.33333 0.00000 1.00000
  Li3 Li 0.33333 0.66667 0.66122 1.00000
  Li4 Li 0.66667 0.33333 0.66122 1.00000
  Li5 Li 0.66667 0.33333 0.33878 1.00000
  Li6 Li 0.33333 0.66667 0.33878 1.00000
  Nd1 Nd 0.00000 0.00000 0.67047 1.00000
  Nd2 Nd 0.00000 0.00000 0.32953 1.00000
  In1 In 0.50000 0.00000 0.82340 1.00000
  In2 In 0.00000 0.50000 0.82340 1.00000
  In3 In 0.50000 0.50000 0.82340 1.00000
  In4 In 0.50000 0.00000 0.17660 1.00000
  In5 In 0.00000 0.50000 0.17660 1.00000
  In6 In 0.50000 0.50000 0.17660 1.00000
  In7 In 0.50000 0.00000 0.50000 1.00000
  In8 In 0.00000 0.50000 0.50000 1.00000
  In9 In 0.50000 0.50000 0.50000 1.00000
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