导航

HEAS Data Platform · 材料科学计算数据库

Ag6Sn8Os

Alexandria ALEX

Alex-ID: agm072152011 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ag6Sn8Os
Alex-ID
agm072152011
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
336.04
ų
晶胞参数 a
6.9538
Å
晶胞参数 b
6.9538
Å
晶胞参数 c
6.9538
Å
α 角
88.82
°
β 角
88.82
°
γ 角
88.82
°

组成

元素组成（原子分数）
组成信息
化学式
Ag6Sn8Os
Ag
6.00 · 40.0%
Sn
8.00 · 53.3%
Os
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0648
eV/atom
形成能
0.0593
eV/atom
校正后总能量
-59.4708
eV
原始总能量
-59.4708
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
5.5170
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_61_spg2

分解产物

Ag3Sn Sn Os

计算时间

2024-10-04 23:33:27.641770

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: agm072152011).

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 agm072152011
data_agm072152011
_cell_length_a     6.95378
_cell_length_b     6.95378
_cell_length_c     6.95378
_cell_angle_alpha  88.82006
_cell_angle_beta   88.82006
_cell_angle_gamma  88.82006
_cell_volume       336.03998
_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
  Ag1 Ag 0.20133 0.54555 0.48164 1.00000
  Ag2 Ag 0.48164 0.20133 0.54555 1.00000
  Ag3 Ag 0.54555 0.48164 0.20133 1.00000
  Ag4 Ag 0.79867 0.45445 0.51836 1.00000
  Ag5 Ag 0.51836 0.79867 0.45445 1.00000
  Ag6 Ag 0.45445 0.51836 0.79867 1.00000
  Sn1 Sn 0.22482 0.22482 0.22482 1.00000
  Sn2 Sn 0.77518 0.77518 0.77518 1.00000
  Sn3 Sn 0.83358 0.05391 0.36415 1.00000
  Sn4 Sn 0.36415 0.83358 0.05391 1.00000
  Sn5 Sn 0.05391 0.36415 0.83358 1.00000
  Sn6 Sn 0.16642 0.94609 0.63585 1.00000
  Sn7 Sn 0.63585 0.16642 0.94609 1.00000
  Sn8 Sn 0.94609 0.63585 0.16642 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
获取直接链接