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Ba2SrAg

Alexandria ALEX

Alex-ID: agm005655893 · 空间群: Pnma (#62)

基础信息

化学式
Ba2SrAg
Alex-ID
agm005655893
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
760.45
ų
晶胞参数 a
7.6979
Å
晶胞参数 b
8.6937
Å
晶胞参数 c
11.3630
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
Ba2SrAg
Ba
8.00 · 50.0%
Sr
4.00 · 25.0%
Ag
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0125
eV/atom
形成能
-0.1444
eV/atom
校正后总能量
-35.8556
eV
原始总能量
-35.8556
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0224
eV
费米能级态密度
19.4255
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2_6950_spg62

分解产物

Sr3Ag2 Ba2SrAg2 Ba

计算时间

2023-07-13 14:13:03.134691

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: agm005655893).

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 agm005655893
data_agm005655893
_cell_length_a     7.69792
_cell_length_b     8.69367
_cell_length_c     11.36303
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       760.44989
_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 0.16504 0.68050 0.06537 1.00000
  Ba2 Ba 0.33496 0.18050 0.43463 1.00000
  Ba3 Ba 0.83496 0.31950 0.56537 1.00000
  Ba4 Ba 0.66504 0.81950 0.93463 1.00000
  Ba5 Ba 0.83496 0.31950 0.93463 1.00000
  Ba6 Ba 0.66504 0.81950 0.56537 1.00000
  Ba7 Ba 0.16504 0.68050 0.43463 1.00000
  Ba8 Ba 0.33496 0.18050 0.06537 1.00000
  Sr1 Sr 0.65151 0.53845 0.25000 1.00000
  Sr2 Sr 0.84849 0.03845 0.25000 1.00000
  Sr3 Sr 0.34849 0.46155 0.75000 1.00000
  Sr4 Sr 0.15151 0.96155 0.75000 1.00000
  Ag1 Ag 0.04144 0.37719 0.25000 1.00000
  Ag2 Ag 0.45856 0.87719 0.25000 1.00000
  Ag3 Ag 0.95856 0.62281 0.75000 1.00000
  Ag4 Ag 0.54144 0.12281 0.75000 1.00000
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