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Ba5SrAg6

Alexandria ALEX

Alex-ID: agm006135752 · 空间群: Cmmm (#65)

基础信息

化学式
Ba5SrAg6
Alex-ID
agm006135752
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
411.75
ų
晶胞参数 a
5.7804
Å
晶胞参数 b
8.2302
Å
晶胞参数 c
9.1305
Å
α 角
90.00
°
β 角
71.43
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5SrAg6
Sr
1.00 · 8.3%
Ba
5.00 · 41.7%
Ag
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0434
eV/atom
形成能
-0.2361
eV/atom
校正后总能量
-31.2434
eV
原始总能量
-31.2434
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0128
eV
费米能级态密度
10.6239
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

SrAg BaAg

计算时间

2023-09-18 20:24:51.327028

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: agm006135752).

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 agm006135752
data_agm006135752
_cell_length_a     5.78042
_cell_length_b     8.23020
_cell_length_c     9.13049
_cell_angle_alpha  89.99965
_cell_angle_beta   71.42524
_cell_angle_gamma  89.99949
_cell_volume       411.74686
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.66686 0.50000 0.66669 1.00000
  Ba2 Ba 0.33295 1.00000 0.33361 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ba4 Ba 0.66705 0.00000 0.66639 1.00000
  Ba5 Ba 0.33314 0.50000 0.33331 1.00000
  Ag1 Ag 0.83662 0.75322 0.32586 1.00000
  Ag2 Ag 0.83660 0.24678 0.32585 1.00000
  Ag3 Ag 0.49997 0.23861 1.00000 1.00000
  Ag4 Ag 0.50003 0.76139 0.00000 1.00000
  Ag5 Ag 0.16340 0.75322 0.67415 1.00000
  Ag6 Ag 0.16338 0.24678 0.67414 1.00000
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