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Sr3Cu2AsO9

Alexandria ALEX

Alex-ID: agm004672575 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
Sr3Cu2AsO9
Alex-ID
agm004672575
元素数
4
位点数
15
空间群
P-3m1 (#164)
晶系
trigonal
体积
177.45
ų
晶胞参数 a
5.5096
Å
晶胞参数 b
5.5096
Å
晶胞参数 c
6.7501
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3Cu2AsO9
Sr
3.00 · 20.0%
Cu
2.00 · 13.3%
As
1.00 · 6.7%
O
9.00 · 60.0%

能量与稳定性

凸包上方能量
0.1836
eV/atom
形成能
-2.0148
eV/atom
校正后总能量
-92.8837
eV
原始总能量
-86.5631
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
12.7714
总磁矩
-0.0505
μB

其他信息

原型 ID

AB2C3D9_95_spg164

分解产物

Sr4Cu2O7 Sr(CuO2)2 Sr5As3O14

计算时间

2022-07-01 06:36:04.303624

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: agm004672575).

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 agm004672575
data_agm004672575
_cell_length_a     5.50963
_cell_length_b     5.50963
_cell_length_c     6.75006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       177.45276
_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 0.33333 0.66667 0.67197 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.66667 0.33333 0.32803 1.00000
  Cu1 Cu 0.33333 0.66667 0.16180 1.00000
  Cu2 Cu 0.66667 0.33333 0.83820 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  O1 O 0.83942 0.16058 0.65725 1.00000
  O2 O 0.83942 0.67884 0.65725 1.00000
  O3 O 0.32116 0.16058 0.65725 1.00000
  O4 O 0.67884 0.83942 0.34275 1.00000
  O5 O 0.16058 0.32116 0.34275 1.00000
  O6 O 0.16058 0.83942 0.34275 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
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