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La3(NdIn)2

Alexandria ALEX

Alex-ID: agm003308652 · 空间群: C2/m (#12)

基础信息

化学式
La3(NdIn)2
Alex-ID
agm003308652
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
227.44
ų
晶胞参数 a
3.6231
Å
晶胞参数 b
8.2591
Å
晶胞参数 c
8.8308
Å
α 角
117.77
°
β 角
101.84
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La3(NdIn)2
La
3.00 · 42.9%
Nd
2.00 · 28.6%
In
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1588
eV/atom
形成能
-0.1615
eV/atom
校正后总能量
-30.9965
eV
原始总能量
-30.9965
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
9.5073
总磁矩
0.0009
μB

其他信息

原型 ID

A2B2C3_210_spg12

分解产物

LaNd5In2 La4NdIn3 La3In

计算时间

2022-02-03 16:26:38.622854

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: agm003308652).

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 agm003308652
data_agm003308652
_cell_length_a     3.62305
_cell_length_b     8.25913
_cell_length_c     8.83084
_cell_angle_alpha  117.76932
_cell_angle_beta   101.83748
_cell_angle_gamma  90.00000
_cell_volume       227.44372
_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 0.50000 0.00000 1.00000
  La2 La 0.20766 0.79179 0.41533 1.00000
  La3 La 0.79234 0.20821 0.58467 1.00000
  Nd1 Nd 0.87276 0.72022 0.74551 1.00000
  Nd2 Nd 0.12724 0.27978 0.25449 1.00000
  In1 In 0.56632 0.89805 0.13264 1.00000
  In2 In 0.43368 0.10195 0.86736 1.00000
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