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Ba3Si11Pt23

Alexandria ALEX

Alex-ID: agm008186111 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Ba3Si11Pt23
Alex-ID
agm008186111
元素数
3
位点数
74
空间群
Fm-3m (#225)
晶系
cubic
体积
1,267.03
ų
晶胞参数 a
12.1460
Å
晶胞参数 b
12.1460
Å
晶胞参数 c
12.1460
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3Si11Pt23
Ba
6.00 · 8.1%
Si
22.00 · 29.7%
Pt
46.00 · 62.2%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7975
eV/atom
校正后总能量
-469.9048
eV
原始总能量
-469.9048
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
14.6126
总磁矩
0.0000
μB

其他信息

原型 ID

A3B11C23_0_spg225

分解产物

Ba3Si11Pt23

计算时间

2024-12-09 16:44:48

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: agm008186111).

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 agm008186111
data_agm008186111
_cell_length_a     12.14603
_cell_length_b     12.14603
_cell_length_c     12.14603
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1267.03218
_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 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ba4 Ba 0.50000 0.00000 0.00000 1.00000
  Ba5 Ba 0.50000 0.50000 0.00000 1.00000
  Ba6 Ba 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.67037 0.32963 0.32963 1.00000
  Si2 Si 0.67037 0.67037 0.32963 1.00000
  Si3 Si 0.67037 0.32963 0.67037 1.00000
  Si4 Si 0.32963 0.67037 0.67037 1.00000
  Si5 Si 0.32963 0.32963 0.67037 1.00000
  Si6 Si 0.32963 0.67037 0.32963 1.00000
  Si7 Si 0.99384 0.33539 0.33539 1.00000
  Si8 Si 0.33539 0.33539 0.99384 1.00000
  Si9 Si 0.33539 0.99384 0.33539 1.00000
  Si10 Si 0.33539 0.33539 0.33539 1.00000
  Si11 Si 0.00616 0.66461 0.66461 1.00000
  Si12 Si 0.66461 0.66461 0.00616 1.00000
  Si13 Si 0.66461 0.00616 0.66461 1.00000
  Si14 Si 0.66461 0.66461 0.66461 1.00000
  Si15 Si 0.67874 0.10709 0.10709 1.00000
  Si16 Si 0.10709 0.10709 0.67874 1.00000
  Si17 Si 0.10709 0.67874 0.10709 1.00000
  Si18 Si 0.10709 0.10709 0.10709 1.00000
  Si19 Si 0.32126 0.89291 0.89291 1.00000
  Si20 Si 0.89291 0.89291 0.32126 1.00000
  Si21 Si 0.89291 0.32126 0.89291 1.00000
  Si22 Si 0.89291 0.89291 0.89291 1.00000
  Pt1 Pt 0.74902 0.41699 0.41699 1.00000
  Pt2 Pt 0.41699 0.41699 0.74902 1.00000
  Pt3 Pt 0.41699 0.74902 0.41699 1.00000
  Pt4 Pt 0.41699 0.41699 0.41699 1.00000
  Pt5 Pt 0.25098 0.58301 0.58301 1.00000
  Pt6 Pt 0.58301 0.58301 0.25098 1.00000
  Pt7 Pt 0.58301 0.25098 0.58301 1.00000
  Pt8 Pt 0.58301 0.58301 0.58301 1.00000
  Pt9 Pt 0.42251 0.19250 0.19250 1.00000
  Pt10 Pt 0.19250 0.19250 0.42251 1.00000
  Pt11 Pt 0.19250 0.42251 0.19250 1.00000
  Pt12 Pt 0.19250 0.19250 0.19250 1.00000
  Pt13 Pt 0.57749 0.80750 0.80750 1.00000
  Pt14 Pt 0.80750 0.80750 0.57749 1.00000
  Pt15 Pt 0.80750 0.57749 0.80750 1.00000
  Pt16 Pt 0.80750 0.80750 0.80750 1.00000
  Pt17 Pt 0.87565 0.12435 0.12435 1.00000
  Pt18 Pt 0.87565 0.87565 0.12435 1.00000
  Pt19 Pt 0.87565 0.12435 0.87565 1.00000
  Pt20 Pt 0.12435 0.87565 0.87565 1.00000
  Pt21 Pt 0.12435 0.12435 0.87565 1.00000
  Pt22 Pt 0.12435 0.87565 0.12435 1.00000
  Pt23 Pt 0.92122 0.24725 0.58429 1.00000
  Pt24 Pt 0.92122 0.24725 0.24725 1.00000
  Pt25 Pt 0.92122 0.58429 0.24725 1.00000
  Pt26 Pt 0.58429 0.24725 0.92122 1.00000
  Pt27 Pt 0.24725 0.58429 0.92122 1.00000
  Pt28 Pt 0.24725 0.24725 0.92122 1.00000
  Pt29 Pt 0.24725 0.92122 0.24725 1.00000
  Pt30 Pt 0.24725 0.92122 0.58429 1.00000
  Pt31 Pt 0.58429 0.92122 0.24725 1.00000
  Pt32 Pt 0.24725 0.58429 0.24725 1.00000
  Pt33 Pt 0.58429 0.24725 0.24725 1.00000
  Pt34 Pt 0.24725 0.24725 0.58429 1.00000
  Pt35 Pt 0.07878 0.75275 0.41571 1.00000
  Pt36 Pt 0.07878 0.75275 0.75275 1.00000
  Pt37 Pt 0.07878 0.41571 0.75275 1.00000
  Pt38 Pt 0.41571 0.75275 0.07878 1.00000
  Pt39 Pt 0.75275 0.41571 0.07878 1.00000
  Pt40 Pt 0.75275 0.75275 0.07878 1.00000
  Pt41 Pt 0.75275 0.07878 0.75275 1.00000
  Pt42 Pt 0.75275 0.07878 0.41571 1.00000
  Pt43 Pt 0.41571 0.07878 0.75275 1.00000
  Pt44 Pt 0.75275 0.41571 0.75275 1.00000
  Pt45 Pt 0.41571 0.75275 0.75275 1.00000
  Pt46 Pt 0.75275 0.75275 0.41571 1.00000
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