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La3Nd2Si3

Alexandria ALEX

Alex-ID: agm009492162 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
La3Nd2Si3
Alex-ID
agm009492162
元素数
3
位点数
16
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
463.68
ų
晶胞参数 a
8.8854
Å
晶胞参数 b
8.8854
Å
晶胞参数 c
6.7816
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
La3Nd2Si3
La
6.00 · 37.5%
Nd
4.00 · 25.0%
Si
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0482
eV/atom
形成能
-0.5550
eV/atom
校正后总能量
-90.0722
eV
原始总能量
-90.0722
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
18.8535
总磁矩
-0.0423
μB

其他信息

原型 ID

A2B3C3_157_spg193

分解产物

Nd3Si2 La5Si3 Nd

计算时间

2024-04-24 01:37:08.649539

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: agm009492162).

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 agm009492162
data_agm009492162
_cell_length_a     8.88535
_cell_length_b     8.88535
_cell_length_c     6.78164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       463.67608
_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 0.00000 0.74967 0.25000 1.00000
  La2 La 0.25033 0.25033 0.25000 1.00000
  La3 La 0.74967 0.00000 0.25000 1.00000
  La4 La 0.00000 0.25033 0.75000 1.00000
  La5 La 0.74967 0.74967 0.75000 1.00000
  La6 La 0.25033 0.00000 0.75000 1.00000
  Nd1 Nd 0.33333 0.66667 0.00000 1.00000
  Nd2 Nd 0.66667 0.33333 0.50000 1.00000
  Nd3 Nd 0.66667 0.33333 0.00000 1.00000
  Nd4 Nd 0.33333 0.66667 0.50000 1.00000
  Si1 Si 0.00000 0.39432 0.25000 1.00000
  Si2 Si 0.60568 0.60568 0.25000 1.00000
  Si3 Si 0.39432 0.00000 0.25000 1.00000
  Si4 Si 0.00000 0.60568 0.75000 1.00000
  Si5 Si 0.39432 0.39432 0.75000 1.00000
  Si6 Si 0.60568 0.00000 0.75000 1.00000
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