SrV2(As2O7)2

Alexandria ALEX

Alex-ID: agm019990682 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrV2(As2O7)2

Alex-ID

agm019990682

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

317.18

Å³

晶胞参数 a

6.3981

晶胞参数 b

6.4518

晶胞参数 c

8.2367

α 角

94.99

β 角

103.78

γ 角

103.65

组成

元素组成（原子分数）

组成信息

化学式

SrV2(As2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0323

eV/atom

形成能

-2.0995

eV/atom

校正后总能量

-152.0295

原始总能量

-138.8334

电子结构

间接带隙

1.9603

直接带隙

1.9749

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C4D14_11_spg2

分解产物

Sr(AsO3)2 VAsO4

计算时间

2025-02-02 14:51:25

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: agm019990682).

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 agm019990682
data_agm019990682
_cell_length_a     6.39809
_cell_length_b     6.45184
_cell_length_c     8.23666
_cell_angle_alpha  94.98882
_cell_angle_beta   103.78110
_cell_angle_gamma  103.64693
_cell_volume       317.18064
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.62725 0.29842 0.78196 1.00000
  V2 V 0.37275 0.70158 0.21804 1.00000
  As1 As 0.82029 0.53117 0.19160 1.00000
  As2 As 0.17971 0.46883 0.80840 1.00000
  As3 As 0.52820 0.74997 0.65990 1.00000
  As4 As 0.47180 0.25003 0.34010 1.00000
  O1 O 0.92713 0.28501 0.74004 1.00000
  O2 O 0.07287 0.71499 0.25996 1.00000
  O3 O 0.70987 0.62054 0.77046 1.00000
  O4 O 0.29013 0.37946 0.22954 1.00000
  O5 O 0.64113 0.68870 0.13500 1.00000
  O6 O 0.35887 0.31130 0.86500 1.00000
  O7 O 0.59670 0.98234 0.79966 1.00000
  O8 O 0.40330 0.01766 0.20034 1.00000
  O9 O 0.55264 0.77880 0.46356 1.00000
  O10 O 0.44736 0.22120 0.53644 1.00000
  O11 O 0.24368 0.60265 0.63716 1.00000
  O12 O 0.75632 0.39735 0.36284 1.00000
  O13 O 0.19598 0.67151 0.96262 1.00000
  O14 O 0.80402 0.32849 0.03738 1.00000

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