Sr2VCu2O7

Alexandria ALEX

Alex-ID: agm005268766 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Sr2VCu2O7

Alex-ID

agm005268766

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

353.62

Å³

晶胞参数 a

13.0457

晶胞参数 b

13.0457

晶胞参数 c

5.2655

α 角

78.28

β 角

78.28

γ 角

146.35

组成

元素组成（原子分数）

组成信息

化学式

Sr2VCu2O7

4.00 · 16.7%

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.2710

eV/atom

形成能

-2.0021

eV/atom

校正后总能量

-159.0993

原始总能量

-145.9033

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.9898

总磁矩

0.9883

μB

其他信息

原型 ID

AB2C2D7_17_spg46

分解产物

Sr(CuO2)2 Sr3V2O8 CuO

计算时间

2023-05-10 03:04:53.990333

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: agm005268766).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005268766
data_agm005268766
_cell_length_a     13.04573
_cell_length_b     13.04573
_cell_length_c     5.26547
_cell_angle_alpha  78.27664
_cell_angle_beta   78.27664
_cell_angle_gamma  146.35163
_cell_volume       353.62273
_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 0.15020 0.37365 0.00446 1.00000
  Sr2 Sr 0.85202 0.62966 0.02534 1.00000
  Sr3 Sr 0.62966 0.85202 0.02534 1.00000
  Sr4 Sr 0.37365 0.15020 0.00446 1.00000
  V1 V 0.82724 0.82724 0.37691 1.00000
  V2 V 0.19325 0.19325 0.52026 1.00000
  Cu1 Cu 0.05946 0.43800 0.51847 1.00000
  Cu2 Cu 0.94343 0.56444 0.51316 1.00000
  Cu3 Cu 0.56444 0.94343 0.51316 1.00000
  Cu4 Cu 0.43800 0.05946 0.51847 1.00000
  O1 O 0.12632 0.12632 0.22450 1.00000
  O2 O 0.86282 0.86282 0.00030 1.00000
  O3 O 0.32738 0.67602 0.01543 1.00000
  O4 O 0.67803 0.32676 0.51483 1.00000
  O5 O 0.32676 0.67803 0.51483 1.00000
  O6 O 0.67602 0.32738 0.01543 1.00000
  O7 O 0.82947 0.17146 0.01685 1.00000
  O8 O 0.17326 0.82838 0.51615 1.00000
  O9 O 0.82838 0.17326 0.51615 1.00000
  O10 O 0.17146 0.82947 0.01685 1.00000
  O11 O 0.62864 0.74548 0.60455 1.00000
  O12 O 0.36629 0.23951 0.48559 1.00000
  O13 O 0.23951 0.36629 0.48559 1.00000
  O14 O 0.74548 0.62864 0.60455 1.00000

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