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Na2SrAs2O7

Alexandria ALEX

Alex-ID: agm004589587 · 空间群: R32 (#155)

基础信息

化学式
Na2SrAs2O7
Alex-ID
agm004589587
元素数
4
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
219.53
ų
晶胞参数 a
5.7702
Å
晶胞参数 b
5.7702
Å
晶胞参数 c
8.3104
Å
α 角
69.69
°
β 角
69.69
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na2SrAs2O7
Na
2.00 · 16.7%
Sr
1.00 · 8.3%
As
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0755
eV/atom
形成能
-2.1803
eV/atom
校正后总能量
-74.4971
eV
原始总能量
-69.5811
eV

电子结构

间接带隙
3.2220
eV
直接带隙
3.2901
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_6_spg155

分解产物

Na4As2O7 NaSrAsO4 Sr(AsO3)2

计算时间

2022-06-26 02:25:51.683842

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: agm004589587).

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 agm004589587
data_agm004589587
_cell_length_a     5.77022
_cell_length_b     5.77022
_cell_length_c     8.31037
_cell_angle_alpha  69.68571
_cell_angle_beta   69.68571
_cell_angle_gamma  60.00000
_cell_volume       219.52975
_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 0.73370 0.73370 0.79889 1.00000
  Na2 Na 0.26630 0.26630 0.20111 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  As1 As 0.92187 0.92187 0.23439 1.00000
  As2 As 0.07813 0.07813 0.76561 1.00000
  O1 O 0.19885 0.88046 0.29070 1.00000
  O2 O 0.62999 0.19885 0.29070 1.00000
  O3 O 0.88046 0.62999 0.29070 1.00000
  O4 O 0.37001 0.11954 0.70930 1.00000
  O5 O 0.80115 0.37001 0.70930 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.11954 0.80115 0.70930 1.00000
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