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La3Ga5Au6

Alexandria ALEX

Alex-ID: agm005709052 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
La3Ga5Au6
Alex-ID
agm005709052
元素数
3
位点数
28
空间群
Pmmn (#59)
晶系
orthorhombic
体积
598.42
ų
晶胞参数 a
4.4803
Å
晶胞参数 b
9.7765
Å
晶胞参数 c
13.6621
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
La3Ga5Au6
La
6.00 · 21.4%
Ga
10.00 · 35.7%
Au
12.00 · 42.9%

能量与稳定性

凸包上方能量
0.0427
eV/atom
形成能
-0.6630
eV/atom
校正后总能量
-117.7493
eV
原始总能量
-117.7493
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0340
eV
费米能级态密度
15.1931
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C6_20_spg59

分解产物

LaAu2 La(GaAu)2

计算时间

2023-06-30 09:42:45.274673

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: agm005709052).

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 agm005709052
data_agm005709052
_cell_length_a     4.48031
_cell_length_b     9.77645
_cell_length_c     13.66211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       598.42173
_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 0.24368 0.68021 1.00000
  La2 La 0.50000 0.75632 0.18021 1.00000
  La3 La 0.50000 0.75632 0.81979 1.00000
  La4 La 0.00000 0.25014 0.00000 1.00000
  La5 La 0.50000 0.74986 0.50000 1.00000
  La6 La 0.00000 0.24368 0.31979 1.00000
  Ga1 Ga 0.00000 0.54616 0.88608 1.00000
  Ga2 Ga 0.00000 0.86977 0.66819 1.00000
  Ga3 Ga 0.00000 0.79321 0.00000 1.00000
  Ga4 Ga 0.50000 0.45384 0.61392 1.00000
  Ga5 Ga 0.50000 0.20679 0.50000 1.00000
  Ga6 Ga 0.00000 0.54616 0.11392 1.00000
  Ga7 Ga 0.50000 0.45384 0.38608 1.00000
  Ga8 Ga 0.00000 0.86977 0.33181 1.00000
  Ga9 Ga 0.50000 0.13023 0.83181 1.00000
  Ga10 Ga 0.50000 0.13023 0.16819 1.00000
  Au1 Au 0.00000 0.99522 0.85125 1.00000
  Au2 Au 0.50000 0.00478 0.64875 1.00000
  Au3 Au 0.50000 0.39823 0.81165 1.00000
  Au4 Au 0.50000 0.51737 0.00000 1.00000
  Au5 Au 0.00000 0.48263 0.50000 1.00000
  Au6 Au 0.00000 0.60177 0.68835 1.00000
  Au7 Au 0.00000 0.60177 0.31165 1.00000
  Au8 Au 0.50000 0.97936 0.00000 1.00000
  Au9 Au 0.00000 0.99522 0.14875 1.00000
  Au10 Au 0.50000 0.39823 0.18835 1.00000
  Au11 Au 0.00000 0.02064 0.50000 1.00000
  Au12 Au 0.50000 0.00478 0.35125 1.00000
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