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Cs2SrAs2O7

Alexandria ALEX

Alex-ID: agm033831615 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
Cs2SrAs2O7
Alex-ID
agm033831615
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
239.84
ų
晶胞参数 a
6.3134
Å
晶胞参数 b
6.3134
Å
晶胞参数 c
7.6342
Å
α 角
68.47
°
β 角
68.47
°
γ 角
60.54
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2SrAs2O7
Cs
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
0.0123
eV/atom
形成能
-2.2662
eV/atom
校正后总能量
-74.6029
eV
原始总能量
-69.6869
eV

电子结构

间接带隙
3.5111
eV
直接带隙
3.5111
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_91_spg5

分解产物

Cs2SrAs2O7

计算时间

2024-09-13 12:52:18.628395

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: agm033831615).

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 agm033831615
data_agm033831615
_cell_length_a     6.31343
_cell_length_b     6.31343
_cell_length_c     7.63420
_cell_angle_alpha  68.46937
_cell_angle_beta   68.46937
_cell_angle_gamma  60.53974
_cell_volume       239.83747
_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
  Cs1 Cs 0.74435 0.74034 0.32368 1.00000
  Cs2 Cs 0.25966 0.25566 0.67632 1.00000
  Sr1 Sr 0.50195 0.49805 0.00000 1.00000
  As1 As 0.89734 0.90047 0.73885 1.00000
  As2 As 0.09953 0.10266 0.26115 1.00000
  O1 O 0.19762 0.73996 0.76641 1.00000
  O2 O 0.70676 0.10924 0.87994 1.00000
  O3 O 0.76239 0.72149 0.74197 1.00000
  O4 O 0.27851 0.23761 0.25803 1.00000
  O5 O 0.89076 0.29324 0.12006 1.00000
  O6 O 0.88824 0.11176 0.50000 1.00000
  O7 O 0.26004 0.80238 0.23359 1.00000
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