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La2InNi2

Alexandria ALEX

Alex-ID: agm005251345 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
La2InNi2
Alex-ID
agm005251345
元素数
3
位点数
20
空间群
Pbam (#55)
晶系
orthorhombic
体积
462.57
ų
晶胞参数 a
3.8986
Å
晶胞参数 b
7.6352
Å
晶胞参数 c
15.5399
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2InNi2
La
8.00 · 40.0%
In
4.00 · 20.0%
Ni
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0476
eV/atom
形成能
-0.4525
eV/atom
校正后总能量
-105.8197
eV
原始总能量
-105.8197
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0828
eV
费米能级态密度
13.4894
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_271_spg55

分解产物

LaInNi La3In5 La3Ni4

计算时间

2023-05-08 07:22:51.888719

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: agm005251345).

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 agm005251345
data_agm005251345
_cell_length_a     3.89860
_cell_length_b     7.63522
_cell_length_c     15.53986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       462.57010
_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 0.60789 0.21634 1.00000
  La2 La 0.00000 0.39211 0.78366 1.00000
  La3 La 0.00000 0.10789 0.28366 1.00000
  La4 La 0.00000 0.89211 0.71634 1.00000
  La5 La 0.00000 0.74371 0.96397 1.00000
  La6 La 0.00000 0.25629 0.03603 1.00000
  La7 La 0.00000 0.24371 0.53603 1.00000
  La8 La 0.00000 0.75629 0.46397 1.00000
  In1 In 0.50000 0.42600 0.37256 1.00000
  In2 In 0.50000 0.57400 0.62744 1.00000
  In3 In 0.50000 0.92600 0.12744 1.00000
  In4 In 0.50000 0.07400 0.87256 1.00000
  Ni1 Ni 0.50000 0.55720 0.07468 1.00000
  Ni2 Ni 0.50000 0.44280 0.92532 1.00000
  Ni3 Ni 0.50000 0.05720 0.42532 1.00000
  Ni4 Ni 0.50000 0.94280 0.57468 1.00000
  Ni5 Ni 0.50000 0.30598 0.18157 1.00000
  Ni6 Ni 0.50000 0.69402 0.81843 1.00000
  Ni7 Ni 0.50000 0.80598 0.31843 1.00000
  Ni8 Ni 0.50000 0.19402 0.68157 1.00000
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