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Sr3Ac3AuO8

Alexandria ALEX

Alex-ID: agm004683034 · 空间群: C2/m (#12)

基础信息

化学式
Sr3Ac3AuO8
Alex-ID
agm004683034
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
285.72
ų
晶胞参数 a
7.5982
Å
晶胞参数 b
7.3461
Å
晶胞参数 c
7.4733
Å
α 角
120.88
°
β 角
89.99
°
γ 角
121.15
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3Ac3AuO8
Sr
3.00 · 20.0%
Ac
3.00 · 20.0%
Au
1.00 · 6.7%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.3239
eV/atom
形成能
-2.8358
eV/atom
校正后总能量
-102.8745
eV
原始总能量
-97.2561
eV

电子结构

间接带隙
1.0679
eV
直接带隙
1.3502
eV
费米能级态密度
-0.0082
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_26_spg12

分解产物

SrO Sr5(AuO4)2 Ac2O3 Au

计算时间

2023-02-12 19:21:38.769594

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: agm004683034).

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 agm004683034
data_agm004683034
_cell_length_a     7.59815
_cell_length_b     7.34609
_cell_length_c     7.47326
_cell_angle_alpha  120.87704
_cell_angle_beta   89.98785
_cell_angle_gamma  121.14993
_cell_volume       285.71694
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  O1 O 0.24750 0.49496 0.25093 1.00000
  O2 O 0.75250 0.50504 0.74907 1.00000
  O3 O 0.78116 0.56226 0.29206 1.00000
  O4 O 0.21884 0.43774 0.70794 1.00000
  O5 O 0.72980 0.01261 0.24992 1.00000
  O6 O 0.27020 0.98739 0.75008 1.00000
  O7 O 0.28307 0.01265 0.25006 1.00000
  O8 O 0.71693 0.98735 0.74994 1.00000
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