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Sr6Sb8As

Alexandria ALEX

Alex-ID: agm072527490 · 空间群: Immm (#71)

基础信息

化学式
Sr6Sb8As
Alex-ID
agm072527490
元素数
3
位点数
15
空间群
Immm (#71)
晶系
orthorhombic
体积
487.25
ų
晶胞参数 a
8.9883
Å
晶胞参数 b
8.9883
Å
晶胞参数 c
7.7897
Å
α 角
64.38
°
β 角
64.38
°
γ 角
64.22
°

组成

元素组成(原子分数)
组成信息
化学式
Sr6Sb8As
Sr
6.00 · 40.0%
Sb
8.00 · 53.3%
As
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0287
eV/atom
形成能
-0.7827
eV/atom
校正后总能量
-59.5065
eV
原始总能量
-59.5065
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
4.3817
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_313_spg12

分解产物

SrSbAs Sr2Sb3 Sr3As4

计算时间

2024-10-05 09:29:46.968050

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: agm072527490).

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 agm072527490
data_agm072527490
_cell_length_a     8.98828
_cell_length_b     8.98828
_cell_length_c     7.78971
_cell_angle_alpha  64.37525
_cell_angle_beta   64.37525
_cell_angle_gamma  64.21762
_cell_volume       487.24839
_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 0.26885 0.73115 0.50000 1.00000
  Sr2 Sr 0.93771 0.39119 0.83584 1.00000
  Sr3 Sr 0.60881 0.06229 0.16416 1.00000
  Sr4 Sr 0.73115 0.26885 0.50000 1.00000
  Sr5 Sr 0.06229 0.60881 0.16416 1.00000
  Sr6 Sr 0.39119 0.93771 0.83584 1.00000
  Sb1 Sb 0.17531 0.17531 0.32404 1.00000
  Sb2 Sb 0.82469 0.82469 0.67596 1.00000
  Sb3 Sb 0.34068 0.34068 0.87172 1.00000
  Sb4 Sb 0.65936 0.65936 0.55346 1.00000
  Sb5 Sb 0.99972 0.99972 0.19631 1.00000
  Sb6 Sb 0.65932 0.65932 0.12828 1.00000
  Sb7 Sb 0.34064 0.34064 0.44654 1.00000
  Sb8 Sb 0.00028 0.00028 0.80369 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
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