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SrTaAg

Alexandria ALEX

Alex-ID: agm003147485 · 空间群: Pnma (#62)

基础信息

化学式
SrTaAg
Alex-ID
agm003147485
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
318.80
ų
晶胞参数 a
7.1604
Å
晶胞参数 b
4.7523
Å
晶胞参数 c
9.3686
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
SrTaAg
Sr
4.00 · 33.3%
Ag
4.00 · 33.3%
Ta
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.6434
eV/atom
形成能
0.4358
eV/atom
校正后总能量
-60.3442
eV
原始总能量
-60.3442
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0146
eV
费米能级态密度
15.4707
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_137_spg62

分解产物

Ta SrAg

计算时间

2015-08-16 05:51:35

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: agm003147485).

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 agm003147485
data_agm003147485
_cell_length_a     7.16035
_cell_length_b     4.75231
_cell_length_c     9.36858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.79593
_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
  Sr1 Sr 0.09001 0.25000 0.84155 1.00000
  Sr2 Sr 0.40999 0.75000 0.34155 1.00000
  Sr3 Sr 0.90999 0.75000 0.15845 1.00000
  Sr4 Sr 0.59001 0.25000 0.65845 1.00000
  Ag1 Ag 0.71608 0.25000 0.32632 1.00000
  Ag2 Ag 0.78392 0.75000 0.82632 1.00000
  Ag3 Ag 0.28392 0.75000 0.67368 1.00000
  Ag4 Ag 0.21608 0.25000 0.17368 1.00000
  Ta1 Ta 0.05109 0.25000 0.45898 1.00000
  Ta2 Ta 0.44891 0.75000 0.95898 1.00000
  Ta3 Ta 0.94891 0.75000 0.54102 1.00000
  Ta4 Ta 0.55109 0.25000 0.04102 1.00000
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