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BaGa2AgAu5

Alexandria ALEX

Alex-ID: agm005170938 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
BaGa2AgAu5
Alex-ID
agm005170938
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
212.29
ų
晶胞参数 a
5.0587
Å
晶胞参数 b
5.0587
Å
晶胞参数 c
8.2955
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
BaGa2AgAu5
Ba
1.00 · 11.1%
Ga
2.00 · 22.2%
Ag
1.00 · 11.1%
Au
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1228
eV/atom
形成能
-0.2577
eV/atom
校正后总能量
-29.5387
eV
原始总能量
-29.5387
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
1.1237
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_196_spg123

分解产物

BaGa2Au3 AgAu6 AgAu

计算时间

2023-01-20 23:19:33.671489

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: agm005170938).

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 agm005170938
data_agm005170938
_cell_length_a     5.05871
_cell_length_b     5.05871
_cell_length_c     8.29545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.28552
_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 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.19595 1.00000
  Ga2 Ga 0.50000 0.50000 0.80405 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.17750 1.00000
  Au2 Au 0.50000 0.00000 0.17750 1.00000
  Au3 Au 0.00000 0.50000 0.82250 1.00000
  Au4 Au 0.50000 0.00000 0.82250 1.00000
  Au5 Au 0.50000 0.50000 0.50000 1.00000
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