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Na2AcS2O7

Alexandria ALEX

Alex-ID: agm004589367 · 空间群: R32 (#155)

Alexandria Database API

基础信息

化学式
Na2AcS2O7
Alex-ID
agm004589367
元素数
4
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
211.22
ų
晶胞参数 a
5.0759
Å
晶胞参数 b
5.0759
Å
晶胞参数 c
9.9096
Å
α 角
75.16
°
β 角
75.16
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na2AcS2O7
Na
2.00 · 16.7%
Ac
1.00 · 8.3%
S
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.3795
eV/atom
形成能
-2.1789
eV/atom
校正后总能量
-75.8558
eV
原始总能量
-69.6129
eV

电子结构

间接带隙
1.4355
eV
直接带隙
1.6444
eV
费米能级态密度
-0.0001
总磁矩
1.0000
μB

其他信息

原型 ID

AB2C2D7_12_spg155

分解产物

NaAc(SO4)2 Na2SO4 AcS2 Ac2SO2

计算时间

2022-06-26 02:30:44.212275

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: agm004589367).

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 agm004589367
data_agm004589367
_cell_length_a     5.07586
_cell_length_b     5.07586
_cell_length_c     9.90963
_cell_angle_alpha  75.16078
_cell_angle_beta   75.16078
_cell_angle_gamma  60.00000
_cell_volume       211.22010
_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
  Na1 Na 0.71548 0.71548 0.85355 1.00000
  Na2 Na 0.28452 0.28452 0.14645 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  S1 S 0.91252 0.91252 0.26244 1.00000
  S2 S 0.08748 0.08748 0.73756 1.00000
  O1 O 0.15122 0.92244 0.32984 1.00000
  O2 O 0.59650 0.15122 0.32984 1.00000
  O3 O 0.92244 0.59650 0.32984 1.00000
  O4 O 0.40350 0.07756 0.67016 1.00000
  O5 O 0.84878 0.40350 0.67016 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.07756 0.84878 0.67016 1.00000
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