导航

HEAS Data Platform · 材料科学计算数据库

BaAg6

Alexandria ALEX

Alex-ID: agm044142735 · 空间群: I4/mmm (#139)

基础信息

化学式
BaAg6
Alex-ID
agm044142735
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
154.99
ų
晶胞参数 a
5.9565
Å
晶胞参数 b
5.9565
Å
晶胞参数 c
5.9565
Å
α 角
102.85
°
β 角
102.85
°
γ 角
123.73
°

组成

元素组成(原子分数)
组成信息
化学式
BaAg6
Ba
1.00 · 14.3%
Ag
6.00 · 85.7%

能量与稳定性

凸包上方能量
0.0333
eV/atom
形成能
-0.0917
eV/atom
校正后总能量
-19.6723
eV
原始总能量
-19.6723
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
3.2984
总磁矩
0.0000
μB

其他信息

原型 ID

AB6_92_spg148

分解产物

BaAg5 Ag

计算时间

2025-04-29 23:12:00

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: agm044142735).

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 agm044142735
data_agm044142735
_cell_length_a     5.95650
_cell_length_b     5.95650
_cell_length_c     5.95650
_cell_angle_alpha  102.84592
_cell_angle_beta   102.84592
_cell_angle_gamma  123.73415
_cell_volume       154.98815
_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 0.00000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Ag3 Ag 0.69129 0.69129 0.38259 1.00000
  Ag4 Ag 0.30871 0.30871 0.61741 1.00000
  Ag5 Ag 0.30871 0.69129 0.00000 1.00000
  Ag6 Ag 0.69129 0.30871 0.00000 1.00000
获取直接链接