Ba5Li5Au2

Alexandria ALEX

Alex-ID: agm005652257 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba5Li5Au2

Alex-ID

agm005652257

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

444.36

Å³

晶胞参数 a

4.7491

晶胞参数 b

9.4362

晶胞参数 c

10.5195

α 角

87.94

β 角

76.95

γ 角

75.43

组成

元素组成（原子分数）

组成信息

化学式

Ba5Li5Au2

5.00 · 41.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0455

eV/atom

形成能

-0.2298

eV/atom

校正后总能量

-28.4952

原始总能量

-28.4952

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.4190

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_19_spg12

分解产物

Li15Au4 Ba2LiAu Ba

计算时间

2023-06-19 02:41:11.383277

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: agm005652257).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005652257
data_agm005652257
_cell_length_a     4.74911
_cell_length_b     9.43617
_cell_length_c     10.51952
_cell_angle_alpha  87.93655
_cell_angle_beta   76.95430
_cell_angle_gamma  75.42519
_cell_volume       444.36136
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.37939 0.31780 0.92343 1.00000
  Ba3 Ba 0.29457 0.08535 0.32552 1.00000
  Ba4 Ba 0.70543 0.91465 0.67448 1.00000
  Ba5 Ba 0.62061 0.68220 0.07657 1.00000
  Li1 Li 0.96003 0.74872 0.33121 1.00000
  Li2 Li 0.25460 0.67783 0.81297 1.00000
  Li3 Li 0.74540 0.32217 0.18703 1.00000
  Li4 Li 0.03997 0.25128 0.66879 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.84936 0.54022 0.76106 1.00000
  Au2 Au 0.15064 0.45978 0.23894 1.00000

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