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LaInAu4

Alexandria ALEX

Alex-ID: agm005832405 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
LaInAu4
Alex-ID
agm005832405
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
277.71
ų
晶胞参数 a
6.6121
Å
晶胞参数 b
6.8941
Å
晶胞参数 c
6.6120
Å
α 角
77.34
°
β 角
73.29
°
γ 角
77.34
°

组成

元素组成（原子分数）
组成信息
化学式
LaInAu4
La
2.00 · 16.7%
In
2.00 · 16.7%
Au
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1184
eV/atom
形成能
-0.4429
eV/atom
校正后总能量
-46.9276
eV
原始总能量
-46.9276
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0495
eV
费米能级态密度
4.9650
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1479_spg12

分解产物

LaInAu2 In2Au La14Au51

计算时间

2023-07-28 14:30:51.293747

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: agm005832405).

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 agm005832405
data_agm005832405
_cell_length_a     6.61206
_cell_length_b     6.89414
_cell_length_c     6.61204
_cell_angle_alpha  77.34427
_cell_angle_beta   73.29322
_cell_angle_gamma  77.34429
_cell_volume       277.71211
_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 0.15774 0.24247 0.15774 1.00000
  La2 La 0.84226 0.75753 0.84226 1.00000
  In1 In 0.40039 0.79688 0.40039 1.00000
  In2 In 0.59961 0.20312 0.59961 1.00000
  Au1 Au 0.15305 0.73505 0.15305 1.00000
  Au2 Au 0.80889 0.56396 0.43094 1.00000
  Au3 Au 0.75892 1.00000 0.24108 1.00000
  Au4 Au 0.56906 0.43604 0.19111 1.00000
  Au5 Au 0.84695 0.26495 0.84695 1.00000
  Au6 Au 0.19111 0.43604 0.56906 1.00000
  Au7 Au 0.24108 0.00000 0.75892 1.00000
  Au8 Au 0.43094 0.56396 0.80889 1.00000
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