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BaZnSi2Ag

Alexandria ALEX

Alex-ID: agm045474277 · 空间群: I-4m2 (#119)

基础信息

化学式
BaZnSi2Ag
Alex-ID
agm045474277
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
107.38
ų
晶胞参数 a
6.1626
Å
晶胞参数 b
6.1626
Å
晶胞参数 c
6.1626
Å
α 角
137.04
°
β 角
137.04
°
γ 角
62.37
°

组成

元素组成(原子分数)
组成信息
化学式
BaZnSi2Ag
Ba
1.00 · 20.0%
Zn
1.00 · 20.0%
Si
2.00 · 40.0%
Ag
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0086
eV/atom
形成能
-0.2686
eV/atom
校正后总能量
-18.2414
eV
原始总能量
-18.2414
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
1.6232
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_145_spg1

分解产物

BaZn9Ag4 ZnAg2 Ba2Si3Ag Si

计算时间

2025-04-15 21:58:45

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: agm045474277).

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 agm045474277
data_agm045474277
_cell_length_a     6.16257
_cell_length_b     6.16257
_cell_length_c     6.16257
_cell_angle_alpha  137.04144
_cell_angle_beta   137.04144
_cell_angle_gamma  62.37430
_cell_volume       107.37626
_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 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.36568 0.86568 0.50000 1.00000
  Si2 Si 0.13432 0.63432 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
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