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Ba2Sr6InPt

Alexandria ALEX

Alex-ID: agm004941580 · 空间群: Fm-3m (#225)

基础信息

化学式
Ba2Sr6InPt
Alex-ID
agm004941580
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
506.81
ų
晶胞参数 a
8.9493
Å
晶胞参数 b
8.9493
Å
晶胞参数 c
8.9492
Å
α 角
60.00
°
β 角
60.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Sr6InPt
Ba
2.00 · 20.0%
Sr
6.00 · 60.0%
In
1.00 · 10.0%
Pt
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0915
eV/atom
形成能
-0.2357
eV/atom
校正后总能量
-25.1968
eV
原始总能量
-25.1968
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
10.7229
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

Ba3In Sr4Pt Sr28In11 Ba

计算时间

2023-01-15 17:46:33.201087

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: agm004941580).

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 agm004941580
data_agm004941580
_cell_length_a     8.94927
_cell_length_b     8.94928
_cell_length_c     8.94923
_cell_angle_alpha  60.00030
_cell_angle_beta   60.00033
_cell_angle_gamma  90.00091
_cell_volume       506.81197
_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 0.25000 0.75000 0.50000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Sr1 Sr 0.23700 0.76300 0.00000 1.00000
  Sr2 Sr 0.76299 0.76299 1.00000 1.00000
  Sr3 Sr 0.23701 0.23701 0.52599 1.00000
  Sr4 Sr 0.76300 0.23700 1.00000 1.00000
  Sr5 Sr 0.23701 0.23701 0.00000 1.00000
  Sr6 Sr 0.76299 0.76299 0.47401 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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